GENERAL INFO
Title:
000059795
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37579
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 29 N 3 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:
-1169.79394030
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1531
0.8578
-2.1359
3.9039
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.4406
-158.3082
-168.7574
-7.6799
6.6753
4.0693
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1169.79381789
Eh
Zero-point correction
0.478015
Eh
Thermal correction to Energy
0.503680
Eh
Thermal correction to Enthalpy
0.504625
Eh
Thermal correction to Gibbs Free Energy
0.416210
Eh
Sum of electronic and zero-point Energies
-1169.315803
Eh
Sum of electronic and thermal Energies
-1169.290138
Eh
Sum of electronic and thermal Enthalpies
-1169.289193
Eh
Sum of electronic and thermal Free Energies
-1169.377607
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-25.7338
13.2375
14.3086
17.5361
19.4789
26.7674
37.2122
41.9660
58.1256
68.2131
90.4290
92.8445
119.4997
121.7871
168.6472
183.8883
195.3061
203.7346
212.9701
249.4751
263.5817
309.8283
328.0653
334.0519
344.1778
351.8082
394.6155
398.4561
399.6477
403.4626
427.7804
462.4141
472.7762
491.3073
559.7848
593.4324
610.6062
614.7484
616.8524
622.9120
633.5415
644.4920
676.5914
685.4627
697.7407
708.5919
748.2947
758.0173
762.8322
785.4341
808.4477
816.9860
826.0981
841.2147
853.2604
859.1313
861.5220
884.4057
898.0256
904.1068
909.4266
924.4693
925.2179
930.1524
933.8865
961.4323
965.9730
970.5676
981.0538
981.4335
989.7210
989.9267
1000.3476
1000.8270
1003.5917
1024.8551
1026.6776
1061.6913
1065.7027
1082.7403
1085.9249
1091.5125
1095.4009
1104.8152
1127.6110
1137.3442
1158.4516
1172.7716
1173.1190
1173.9122
1189.0280
1190.3437
1191.2797
1198.7675
1203.0400
1211.1456
1218.1876
1227.1752
1242.9606
1256.9600
1282.8457
1288.0261
1293.8066
1303.5825
1311.1378
1316.3003
1321.0782
1336.3760
1343.0674
1348.3285
1355.7963
1359.6952
1372.1876
1374.1979
1384.7305
1386.6387
1405.8273
1432.4240
1442.4216
1455.1937
1456.6102
1462.0288
1465.0224
1468.4048
1470.9173
1477.6133
1479.3479
1484.5897
1486.6984
1496.6120
1512.3991
1588.0713
1594.1790
1613.0220
1618.3432
1624.4573
2823.7340
2835.4730
2855.2349
2969.0359
2972.4068
2977.0457
2997.0771
3009.0461
3011.5454
3021.9257
3030.9604
3038.6516
3039.8483
3060.4471
3067.8837
3078.1111
3092.1467
3093.7254
3110.0758
3124.9045
3126.0824
3134.1493
3136.3740
3146.6595
3147.8485
3157.5205
3164.1224
3168.4805
3252.4420
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0515
-1.0515
2.1951
3.9033
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.7406
-159.5334
-169.1585
7.4896
-6.6429
4.6485
Report data
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