GENERAL INFO
Title:
000054315
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34874
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 25 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:
-1167.42610603
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3679
1.8919
1.6274
2.5225
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.6241
-150.9617
-165.8034
-13.9234
-11.5022
4.4892
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1167.42601814
Eh
Zero-point correction
0.434003
Eh
Thermal correction to Energy
0.458972
Eh
Thermal correction to Enthalpy
0.459916
Eh
Thermal correction to Gibbs Free Energy
0.375331
Eh
Sum of electronic and zero-point Energies
-1166.992015
Eh
Sum of electronic and thermal Energies
-1166.967046
Eh
Sum of electronic and thermal Enthalpies
-1166.966102
Eh
Sum of electronic and thermal Free Energies
-1167.050687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5664
11.1940
23.7256
36.1921
51.1591
63.7710
84.1806
92.5072
101.9490
109.5824
130.4625
132.3097
154.9403
175.1208
188.4830
202.9873
233.9632
236.7020
253.3129
264.3326
292.4734
295.4362
307.6476
376.5540
397.3357
404.2292
414.3792
418.6615
434.1121
454.6368
476.0290
489.8694
511.8442
513.0464
525.3449
534.2835
551.0642
569.5176
597.4121
613.6971
626.5957
634.6638
691.5831
700.1508
718.9044
724.4436
744.9598
751.9703
756.4803
759.2692
798.6953
809.9215
818.0209
827.2045
857.6250
860.9613
864.4365
878.2959
905.2301
936.2471
948.1219
950.5408
954.0585
955.1306
969.3348
974.6039
976.0561
976.9842
988.2947
991.9289
993.8019
1029.2694
1037.7486
1039.0471
1066.8016
1073.5029
1083.2186
1090.3619
1095.0187
1111.5146
1124.8471
1149.3280
1165.5644
1169.0897
1171.7724
1187.2660
1194.9957
1199.8068
1201.6091
1213.9721
1215.8210
1246.6094
1253.5483
1259.0222
1283.2284
1285.0197
1311.0831
1331.9494
1339.9270
1346.9211
1350.8832
1359.6900
1364.6403
1374.5851
1382.5791
1384.3902
1391.0717
1397.9184
1428.5383
1443.1941
1446.5750
1449.6252
1466.4812
1466.9596
1476.3716
1480.1751
1482.0601
1490.3772
1490.8831
1502.8329
1512.0088
1545.9035
1560.6470
1576.7407
1586.3683
1607.1305
1621.6246
1630.8267
2916.1693
2926.6710
2935.7887
2937.6527
2960.5547
3017.6231
3020.1537
3022.5632
3026.0259
3027.9964
3049.1217
3121.4483
3123.3480
3125.5678
3127.6837
3129.6335
3142.1456
3146.5225
3150.2638
3153.6050
3154.8762
3160.8881
3165.2141
3168.0981
3170.3019
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4021
2.4497
0.4543
2.5237
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.0853
-151.4625
-165.6238
-18.0560
-3.3478
-3.5441
Report data
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