GENERAL INFO
Title:
000289655
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183257
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C23H27N3O3
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:
-1280.88645421
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3594
-3.6229
-6.5669
7.6221
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.6493
-177.0264
-151.1563
11.0399
10.9868
-9.2115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1280.88638852
Eh
Zero-point correction
0.459576
Eh
Thermal correction to Energy
0.486781
Eh
Thermal correction to Enthalpy
0.487725
Eh
Thermal correction to Gibbs Free Energy
0.397772
Eh
Sum of electronic and zero-point Energies
-1280.426812
Eh
Sum of electronic and thermal Energies
-1280.399607
Eh
Sum of electronic and thermal Enthalpies
-1280.398663
Eh
Sum of electronic and thermal Free Energies
-1280.488616
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5825
17.6419
20.3392
30.9234
40.1745
46.8678
52.2435
57.9281
58.7664
64.0727
83.6242
94.1543
130.0526
139.8466
165.4124
183.2081
204.1824
224.6841
237.3356
253.0986
263.7547
278.0355
324.1448
340.1147
347.5393
365.2662
380.1187
397.7997
403.8110
406.0924
418.7172
422.3275
432.0361
456.5493
463.3640
470.2559
525.6671
539.9081
564.2823
574.4847
578.2522
582.0778
606.9000
614.4235
615.3753
694.1889
705.0137
706.3100
712.2033
736.3194
739.5187
748.4004
754.4679
770.5365
783.9192
788.7425
799.6046
811.1115
856.0334
863.2750
865.8981
891.7373
905.5159
916.6275
921.5766
926.6384
946.4318
949.7345
983.9921
984.7404
986.7126
988.0734
990.8003
994.7500
997.0604
1003.2579
1006.9577
1019.7534
1024.4187
1028.0548
1034.7532
1047.7678
1058.0797
1078.7777
1080.4636
1086.7538
1128.9568
1142.4646
1169.1748
1169.4160
1177.9983
1182.3132
1188.8835
1193.5184
1196.8061
1207.4497
1213.6382
1217.8646
1232.9755
1250.4731
1262.2654
1271.7102
1299.3645
1305.7274
1308.7281
1315.2381
1342.4323
1345.4830
1350.3919
1358.7254
1362.3558
1363.1939
1375.5768
1385.1553
1385.9815
1393.2668
1435.5310
1440.4744
1444.6532
1446.8922
1452.8153
1461.7839
1470.8394
1478.5400
1479.2242
1481.5563
1488.2683
1511.3174
1586.0685
1589.7825
1591.7637
1610.4320
1613.5264
1625.8998
1640.2979
2947.0927
2953.6459
2962.6777
2969.4992
2978.2418
3010.0960
3010.5131
3021.9381
3031.0377
3038.4125
3069.0754
3069.6215
3090.4479
3112.4977
3116.2190
3124.8004
3124.8182
3136.4837
3136.8948
3148.7904
3148.9925
3151.6328
3160.0004
3163.3555
3185.3065
3543.2648
3701.6019
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7494
3.8606
3.1847
7.6225
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.8439
-154.8493
-163.6439
13.2130
-7.0860
13.8785
Report data
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