GENERAL INFO
Title:
000109133
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85542
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 20 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1071.76477577
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0875
0.2719
-3.0316
3.6909
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.4250
-122.0111
-154.6871
7.1699
5.4607
-8.6288
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1071.76472787
Eh
Zero-point correction
0.369507
Eh
Thermal correction to Energy
0.390784
Eh
Thermal correction to Enthalpy
0.391729
Eh
Thermal correction to Gibbs Free Energy
0.316601
Eh
Sum of electronic and zero-point Energies
-1071.395221
Eh
Sum of electronic and thermal Energies
-1071.373943
Eh
Sum of electronic and thermal Enthalpies
-1071.372999
Eh
Sum of electronic and thermal Free Energies
-1071.448127
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5381
24.0427
28.7762
37.5654
42.2693
68.8372
76.7761
100.2169
109.5150
150.4403
177.9826
198.1162
214.0134
221.3510
273.2029
289.9032
324.5686
335.0540
371.6543
404.9368
405.6332
410.8903
422.8416
430.0424
463.6237
477.8442
512.1167
550.0005
560.0762
575.0743
588.2178
597.4814
615.9160
617.5664
628.7544
639.5841
699.8990
707.4332
711.6591
722.0886
743.5518
751.5740
754.5116
764.2079
765.8470
797.6716
817.8370
839.9363
851.9849
861.8003
863.9628
868.9557
883.6092
909.7603
935.3281
936.7964
950.1288
974.9845
978.1235
985.3192
986.4484
989.4347
990.2113
1000.6039
1002.5798
1017.1685
1025.9794
1026.7633
1044.0024
1081.4120
1084.4013
1101.0533
1135.3194
1150.2212
1166.9092
1171.4850
1171.9912
1175.5223
1185.2374
1187.4995
1206.7666
1209.8759
1243.8013
1256.2042
1268.1446
1292.7870
1306.3508
1325.3518
1334.0674
1352.3264
1354.1263
1378.1499
1383.6454
1387.5986
1409.5944
1419.4442
1441.5011
1444.5535
1454.9863
1457.2570
1465.8127
1481.3199
1483.1419
1484.4953
1529.1680
1532.4303
1582.5588
1592.3551
1593.7318
1612.3649
1614.9785
1630.6970
2960.8164
3022.1818
3057.2012
3089.8853
3112.2721
3114.1091
3118.3804
3122.8515
3127.5747
3132.7320
3135.3577
3139.3800
3143.7802
3146.5689
3158.3446
3160.6116
3162.5405
3174.4176
3241.4150
3607.3318
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8248
0.6108
-3.1498
3.6911
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7921
-130.8923
-154.2539
12.5695
-0.2266
11.3293
Report data
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