GENERAL INFO
Title:
G32_G89_OH12
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193347
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.50603718
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6977
-6.4201
-0.6773
6.4933
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6990
-174.8566
-279.4375
-26.5089
-7.4042
7.4075
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.50603718
Eh
Zero-point correction
0.521308
Eh
Thermal correction to Energy
0.549490
Eh
Thermal correction to Enthalpy
0.550434
Eh
Thermal correction to Gibbs Free Energy
0.466911
Eh
Sum of electronic and zero-point Energies
-1947.984729
Eh
Sum of electronic and thermal Energies
-1947.956547
Eh
Sum of electronic and thermal Enthalpies
-1947.955603
Eh
Sum of electronic and thermal Free Energies
-1948.039126
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.6964
51.1077
60.9955
70.8129
86.6852
106.8481
118.9794
136.9326
162.8108
181.9245
191.1216
216.8113
220.1024
238.1561
250.4704
256.2042
275.7870
282.5867
286.5856
291.4706
304.1096
323.2058
339.1213
343.5065
352.8390
365.8738
381.0419
385.0825
398.3156
404.0006
418.1256
430.2170
446.5796
465.1099
473.5061
475.6571
483.6398
496.7831
513.5249
518.5172
525.1335
545.1227
549.0769
554.6384
565.5257
571.0503
575.7128
579.5717
580.1434
592.5559
598.5784
604.9453
616.3368
618.8064
625.8193
633.9836
637.6931
644.2184
647.4161
649.0416
657.2217
680.3979
692.7793
700.2282
700.6571
704.9126
709.4097
724.0044
740.1191
748.5163
752.9704
759.2264
764.1731
775.6152
776.5058
781.5686
790.7605
806.5663
809.4693
813.7444
815.7408
826.1897
831.4185
837.9110
847.8116
851.3072
864.1722
874.2811
875.4974
891.4300
899.7197
928.4048
930.0634
942.5957
970.2357
977.2849
991.5740
996.0862
999.9794
1000.6035
1012.2336
1016.2706
1021.5270
1023.7652
1044.6234
1062.5069
1076.2231
1092.6846
1119.6089
1132.7090
1151.0889
1155.4753
1171.4400
1177.0396
1180.8744
1194.0620
1202.1499
1208.8590
1223.7195
1228.5872
1239.2031
1243.6472
1250.4056
1255.7136
1268.2976
1270.1781
1289.2474
1308.0611
1311.8866
1322.3342
1337.3893
1338.5196
1348.1977
1349.3401
1359.8811
1375.7044
1380.7130
1385.1645
1394.6482
1405.1135
1412.4375
1423.2754
1434.1531
1440.0827
1443.3890
1449.4941
1451.7881
1458.0441
1462.9555
1475.4974
1479.1798
1486.0429
1488.0258
1491.6382
1498.3347
1505.6601
1518.8276
1522.9083
1525.2982
1546.5278
1556.4187
1561.8922
1579.8850
1581.3924
1593.1526
1599.4647
1620.3306
1633.7881
1637.7010
1639.8796
1668.3955
1676.5967
1680.6888
1690.9060
1698.5257
1702.3209
1705.1577
1714.4213
1743.9025
3186.4516
3211.3449
3214.0128
3222.7983
3226.6451
3234.4808
3236.9034
3242.0480
3244.0812
3245.2306
3260.5095
3262.1145
3264.6561
3266.2989
3268.1410
3283.4078
3288.6380
3297.9778
3848.2024
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6977
-6.4201
-0.6773
6.4933
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6990
-174.8565
-279.4375
-26.5090
-7.4042
7.4075
Report data
This HTML file