GENERAL INFO
Title:
000057447
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36011
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 N 2 O 3
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:
-1071.00529346
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8555
-4.7867
-5.6935
7.4874
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3845
-133.8946
-140.5320
-9.4792
0.6665
-1.2194
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1071.00526704
Eh
Zero-point correction
0.372088
Eh
Thermal correction to Energy
0.396090
Eh
Thermal correction to Enthalpy
0.397035
Eh
Thermal correction to Gibbs Free Energy
0.315784
Eh
Sum of electronic and zero-point Energies
-1070.633179
Eh
Sum of electronic and thermal Energies
-1070.609177
Eh
Sum of electronic and thermal Enthalpies
-1070.608233
Eh
Sum of electronic and thermal Free Energies
-1070.689484
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2137
27.8836
30.9910
34.1729
59.1436
65.6144
69.2745
77.2889
100.6489
112.0049
114.6179
135.0180
142.0344
157.7336
176.8765
194.1038
213.7680
219.8303
238.9458
242.1821
277.4435
290.9252
345.2067
352.2358
374.3734
404.2480
408.9345
416.2377
419.5322
431.6898
468.9667
509.0464
532.7547
537.0039
586.8314
589.6280
613.4252
630.1166
653.6470
692.2225
713.0863
715.6098
733.7717
761.9191
789.9511
795.5107
802.2623
818.2115
831.0709
850.8544
867.6493
902.9757
933.9088
943.1098
945.0123
971.4421
983.6138
988.3729
991.7019
1002.0495
1011.1496
1025.7811
1037.8426
1054.1720
1068.3665
1082.8556
1091.9960
1109.1691
1117.7584
1127.8772
1135.4517
1138.5223
1167.1504
1172.4780
1174.0991
1192.7148
1215.1803
1237.5905
1247.2894
1260.8402
1261.1535
1298.6177
1322.9356
1325.3937
1360.6407
1368.7293
1376.6374
1378.3435
1382.4874
1400.3243
1414.1505
1418.0308
1431.5535
1440.3442
1446.0229
1460.5308
1474.2833
1477.0898
1479.6506
1485.6411
1486.9273
1490.9037
1498.5949
1500.5383
1561.5119
1581.4328
1588.2194
1598.5165
1608.6351
1621.2182
2952.5404
2965.0997
2973.6781
2981.0975
2996.5072
3010.3748
3043.7800
3050.2765
3058.7352
3093.6411
3103.6556
3105.3460
3120.8634
3123.5644
3132.3277
3142.4309
3147.5136
3153.0720
3153.1301
3165.4481
3168.0367
3172.4413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7381
4.8511
5.6554
7.4875
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4864
-133.3018
-139.4523
10.5072
-1.2668
-1.3552
Report data
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