GENERAL INFO
Title:
000059198
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37907
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 24 N 2 O 3
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:
-1072.20349757
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7449
-0.5718
1.1126
2.1470
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.0238
-117.3525
-157.1804
10.6160
-1.4885
3.8135
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1072.20345309
Eh
Zero-point correction
0.396987
Eh
Thermal correction to Energy
0.420756
Eh
Thermal correction to Enthalpy
0.421700
Eh
Thermal correction to Gibbs Free Energy
0.340980
Eh
Sum of electronic and zero-point Energies
-1071.806466
Eh
Sum of electronic and thermal Energies
-1071.782697
Eh
Sum of electronic and thermal Enthalpies
-1071.781753
Eh
Sum of electronic and thermal Free Energies
-1071.862473
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1795
25.5742
26.3813
37.4217
43.8776
60.3329
66.7825
74.5687
80.5244
118.3892
145.5539
164.9140
168.9415
186.5485
203.9947
223.2654
232.9074
248.7349
283.3289
305.3824
325.8650
332.2869
344.0613
344.6832
354.6530
399.9267
411.9105
412.3999
440.0497
477.7427
500.9838
504.8153
512.9570
547.1316
569.0048
593.5713
610.1580
635.4357
652.1296
664.5550
691.2353
706.0486
721.3772
745.2994
757.8219
796.2734
801.2660
811.3920
817.6927
821.2654
824.8875
833.0378
887.8067
890.2104
904.4584
911.2962
940.4822
942.5979
959.6698
977.3720
980.9190
987.5489
992.0253
995.0609
1002.7354
1018.4093
1021.5403
1022.6186
1079.5678
1082.6816
1084.1835
1112.4084
1118.3550
1128.4705
1166.8312
1174.6819
1179.4756
1180.4398
1196.0793
1206.2028
1214.9112
1216.3971
1237.0805
1260.0160
1278.0320
1294.0309
1302.3012
1311.7438
1315.8935
1320.7804
1339.0030
1345.3373
1350.3604
1363.6838
1372.6520
1388.2858
1388.5697
1436.9386
1441.3035
1447.7370
1448.4321
1452.8494
1467.2135
1474.4916
1479.9778
1489.6294
1508.0435
1511.8578
1584.3709
1592.8934
1610.2977
1617.8442
1632.8561
1645.4328
2955.5908
2979.9091
2984.6199
2985.6678
2987.3466
2999.9348
3014.8856
3034.7512
3049.0095
3050.9779
3054.4325
3067.5273
3122.0154
3125.8858
3128.5640
3135.4827
3154.3677
3162.3119
3165.3142
3166.8039
3173.0986
3530.3571
3564.9683
3705.3504
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8585
0.4137
-0.9928
2.1473
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2928
-134.5277
-148.1430
-10.4011
-5.4674
15.0704
Report data
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