GENERAL INFO
Title:
000064174
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40262
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 30 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:
-1153.80146431
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5742
0.5541
-1.0842
1.9901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.6247
-166.2249
-164.4284
4.8909
1.0759
-6.4022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1153.80147454
Eh
Zero-point correction
0.496860
Eh
Thermal correction to Energy
0.519540
Eh
Thermal correction to Enthalpy
0.520484
Eh
Thermal correction to Gibbs Free Energy
0.446389
Eh
Sum of electronic and zero-point Energies
-1153.304615
Eh
Sum of electronic and thermal Energies
-1153.281935
Eh
Sum of electronic and thermal Enthalpies
-1153.280991
Eh
Sum of electronic and thermal Free Energies
-1153.355085
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.1389
39.5759
52.2955
59.1180
74.9526
101.2335
104.1736
131.9631
166.4464
172.6846
224.3105
227.6568
228.9769
240.8183
272.4471
279.2672
302.3542
309.1925
317.1323
377.2435
389.3562
399.3126
401.5500
402.6247
408.6942
444.5300
448.3768
453.2476
456.5136
482.4992
486.4209
511.5990
515.8515
524.5654
560.2507
569.1901
591.6388
616.3730
617.5616
637.0175
639.8740
661.6785
688.9099
702.7585
706.9518
747.1710
761.2499
780.8306
787.2979
789.9064
800.9069
844.3069
845.9812
851.6751
864.1150
869.7181
877.5709
888.8065
904.7434
913.1741
915.7226
920.3397
932.3138
952.5285
957.8657
964.7240
969.5786
970.1385
975.1187
989.4519
989.9447
991.4944
995.6194
1009.7956
1015.5427
1030.1584
1035.8202
1041.8550
1049.1568
1054.0988
1070.6359
1075.7674
1083.1887
1084.2445
1095.5078
1102.2908
1130.6841
1138.0890
1154.3449
1157.9836
1172.6413
1173.9724
1179.5927
1197.3812
1198.4929
1202.9717
1212.4003
1232.6112
1241.2536
1252.6317
1256.7694
1269.6982
1272.5614
1288.9680
1293.7469
1299.2078
1302.5163
1316.6083
1320.2497
1322.9371
1324.8625
1326.6106
1329.7402
1337.5933
1340.9745
1348.5385
1352.7807
1365.4786
1368.9979
1375.6958
1377.9571
1433.2094
1434.2130
1445.1427
1453.8333
1459.4831
1461.8171
1469.7838
1475.7166
1483.2561
1483.6860
1486.7389
1493.9181
1500.8585
1584.9681
1588.4258
1610.2099
1613.8034
2928.8399
2963.7835
2982.2748
2982.9194
2986.4933
2993.4209
2996.2361
3001.8569
3007.5125
3017.0867
3027.9232
3038.6067
3047.9137
3058.1632
3065.2130
3067.1684
3074.3388
3075.3593
3080.4340
3111.6439
3116.9590
3124.1269
3127.7528
3136.5821
3140.2354
3154.0614
3156.4905
3167.4128
3168.4888
3546.6546
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5906
-0.4882
-1.0919
1.9902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.3081
-166.6105
-164.2523
4.7208
-0.7901
6.5132
Report data
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