GENERAL INFO
Title:
000113174
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87720
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 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:
-1115.68807239
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7206
-0.5661
1.3423
2.2544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.1521
-156.8744
-158.5461
14.8226
3.0616
2.1054
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1115.68785471
Eh
Zero-point correction
0.488135
Eh
Thermal correction to Energy
0.511068
Eh
Thermal correction to Enthalpy
0.512012
Eh
Thermal correction to Gibbs Free Energy
0.437254
Eh
Sum of electronic and zero-point Energies
-1115.199720
Eh
Sum of electronic and thermal Energies
-1115.176787
Eh
Sum of electronic and thermal Enthalpies
-1115.175843
Eh
Sum of electronic and thermal Free Energies
-1115.250601
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.0110
24.6370
27.4871
56.8521
64.0044
79.7792
102.9305
132.6715
153.0909
178.9630
185.7529
203.7787
231.3376
243.7550
270.7747
286.9320
295.6038
306.3118
312.3961
323.3465
345.9467
348.0443
355.9139
364.1518
384.4924
392.1925
407.6296
409.9768
424.5161
429.5511
447.9657
464.2449
486.3816
490.7240
493.9699
513.5912
531.1216
541.4281
560.6626
590.6875
617.2809
640.0612
649.4458
678.5163
709.2227
721.6172
723.9300
753.3172
774.8546
793.8423
794.6671
797.1200
806.9155
815.5967
820.7946
836.5465
838.5432
849.2920
870.6176
889.4685
892.1226
914.3276
920.8971
921.2811
932.0273
937.0112
951.0643
953.0747
970.5329
996.4664
1001.1441
1006.0723
1007.3537
1034.5559
1042.7720
1049.3845
1055.1384
1080.0278
1089.4148
1104.8937
1119.0381
1124.0764
1129.6943
1132.3336
1146.8952
1151.6836
1161.7227
1168.2267
1174.5021
1186.0616
1191.6709
1204.0620
1209.5634
1215.6410
1220.3730
1229.5303
1239.2781
1256.2889
1263.4282
1276.7846
1283.3906
1289.7906
1298.0084
1306.6157
1309.5924
1317.9439
1320.2668
1326.6174
1329.9899
1338.5980
1341.6583
1347.2697
1368.9990
1383.9189
1384.1416
1417.1732
1431.1308
1432.3727
1460.3131
1462.8132
1464.6129
1467.1960
1468.1684
1470.6132
1475.5451
1477.4226
1482.9570
1490.5502
1519.4485
1569.0337
1582.1975
1622.9738
1631.3057
1632.0664
1643.6666
2840.5904
2931.9006
2959.6895
2962.1051
2973.7684
2976.9829
2978.6570
2980.8401
2983.8155
2985.9845
3010.2698
3012.4347
3017.5999
3020.7269
3024.1759
3036.7204
3039.0868
3046.9121
3046.9300
3051.5208
3101.8531
3107.5353
3110.1283
3126.1802
3133.5501
3134.3217
3155.7044
3569.7985
3582.1800
3710.4223
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7173
0.6621
-1.3001
2.2534
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.0946
-157.2694
-158.2300
-14.4750
-4.0592
2.2379
Report data
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