GENERAL INFO
Title:
000065305
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38602
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 N 1 O 4
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:
-1052.73111289
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2975
-0.1233
0.2444
4.3062
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.8131
-131.9938
-132.3208
-4.7826
-5.2331
1.2155
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1052.73112190
Eh
Zero-point correction
0.357820
Eh
Thermal correction to Energy
0.377398
Eh
Thermal correction to Enthalpy
0.378342
Eh
Thermal correction to Gibbs Free Energy
0.310393
Eh
Sum of electronic and zero-point Energies
-1052.373302
Eh
Sum of electronic and thermal Energies
-1052.353724
Eh
Sum of electronic and thermal Enthalpies
-1052.352779
Eh
Sum of electronic and thermal Free Energies
-1052.420729
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-74.4279
33.4850
46.0298
60.5650
90.4455
103.7168
117.8166
128.5581
163.7139
176.6628
186.1919
204.6945
212.4994
229.9407
245.9528
257.7299
270.7799
304.5861
316.0024
333.7399
365.2650
376.4216
416.5920
426.1834
439.6878
453.4362
470.4099
522.3506
560.2265
574.7980
620.7487
645.8146
655.7700
668.8720
678.0706
687.8403
724.3863
735.0300
758.1594
777.9945
812.8164
823.2020
838.0976
842.7745
854.8877
864.9746
872.5935
882.7477
892.2526
906.9636
926.2239
947.3107
971.2670
980.2846
994.6155
1010.7569
1017.1706
1031.3527
1052.5772
1056.8971
1064.5864
1073.3645
1112.6020
1115.5717
1117.7020
1129.7929
1153.0716
1162.6831
1167.5950
1173.0246
1187.2747
1187.6745
1194.2054
1210.6505
1224.8566
1233.9386
1236.6352
1240.3962
1270.1477
1279.9873
1288.1716
1303.1174
1307.4162
1313.6067
1322.9473
1333.7728
1340.5108
1353.5425
1362.4930
1383.1059
1410.6891
1426.8005
1430.6719
1456.4467
1459.8879
1472.0173
1477.0119
1478.7199
1482.6052
1490.0347
1494.6484
1507.0215
1618.6240
1626.3687
1649.0312
2833.4946
2884.1296
2958.5999
2964.0697
2974.6726
2981.6271
2999.4363
3001.9427
3008.7249
3009.2813
3011.6177
3052.8692
3065.4595
3072.4894
3076.3539
3080.0938
3128.1464
3154.0145
3155.3358
3160.7658
3545.5583
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2730
0.5409
0.0290
4.3072
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.8781
-132.7022
-132.8517
-2.9134
3.9747
-0.5725
Report data
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