GENERAL INFO
Title:
000111659
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88391
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 21 N 3 O 5
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:
-1389.66767494
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4620
-0.2892
0.7789
0.9506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.1955
-181.8118
-177.2638
2.2546
-10.7635
0.1912
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.66767370
Eh
Zero-point correction
0.395866
Eh
Thermal correction to Energy
0.421905
Eh
Thermal correction to Enthalpy
0.422849
Eh
Thermal correction to Gibbs Free Energy
0.338702
Eh
Sum of electronic and zero-point Energies
-1389.271807
Eh
Sum of electronic and thermal Energies
-1389.245769
Eh
Sum of electronic and thermal Enthalpies
-1389.244824
Eh
Sum of electronic and thermal Free Energies
-1389.328972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.7658
14.0602
15.4946
39.9881
55.5692
69.4739
83.2662
92.2673
108.0766
120.4339
134.2394
139.3680
146.3108
153.7481
156.3354
189.2353
202.8570
216.4161
221.3300
239.8318
255.1591
261.2208
269.4297
299.1385
318.4638
332.9622
346.8877
347.3662
392.2390
404.1765
416.1720
421.8968
425.7212
436.6823
449.4114
456.3305
478.9556
483.8666
504.8596
510.7121
531.7813
603.3027
616.4064
633.1033
641.5538
654.2935
683.0268
685.3192
690.5671
723.0164
727.4543
734.1840
743.2632
765.0505
784.9847
786.0507
790.0240
810.0007
815.0545
819.8592
861.3665
869.0381
877.9227
880.3945
895.1525
916.9013
935.3267
936.1609
962.7934
985.5615
998.6331
1002.3148
1015.1959
1025.8096
1032.5556
1045.7235
1051.2367
1078.5660
1091.7923
1115.8702
1137.6145
1142.1369
1155.0334
1170.9714
1177.3087
1180.5595
1183.1558
1220.6709
1236.1351
1276.7329
1280.4245
1283.6359
1302.2315
1320.3746
1329.2224
1331.6310
1344.0398
1362.6592
1369.0052
1373.1103
1381.7946
1390.5304
1393.5180
1396.5897
1410.1937
1417.0617
1439.1349
1449.8649
1455.5119
1457.3318
1465.0027
1465.4792
1471.3031
1475.6600
1484.9772
1488.1962
1492.4289
1525.3300
1557.3992
1564.3694
1591.7282
1592.1701
1605.1730
1609.6792
1636.0522
1671.9836
2908.9463
2917.6758
2960.6764
2981.2197
2991.2903
3007.4632
3018.1104
3062.8118
3075.5456
3084.1705
3088.9521
3092.6218
3099.2071
3137.0971
3153.6322
3166.4803
3174.2437
3327.3663
3328.9667
3548.2060
3548.8376
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4592
-0.2448
-0.7955
0.9506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.5267
-181.7378
-177.2719
-1.8877
-10.7045
-0.3701
Report data
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