GENERAL INFO
Title:
000056505
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36450
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 N 1 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:
-939.526207366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9115
-2.4903
-1.0300
3.9673
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.8518
-120.2232
-128.6264
-5.3605
-2.4244
1.7970
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.526194016
Eh
Zero-point correction
0.342909
Eh
Thermal correction to Energy
0.363851
Eh
Thermal correction to Enthalpy
0.364795
Eh
Thermal correction to Gibbs Free Energy
0.291178
Eh
Sum of electronic and zero-point Energies
-939.183285
Eh
Sum of electronic and thermal Energies
-939.162343
Eh
Sum of electronic and thermal Enthalpies
-939.161399
Eh
Sum of electronic and thermal Free Energies
-939.235016
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5164
25.3393
41.6653
49.1879
60.9980
76.3988
77.1349
108.2685
128.1124
172.9724
190.8772
211.8198
220.5188
238.5868
250.5596
262.3341
295.3055
319.7134
322.6631
340.4873
353.4115
365.7392
371.0560
402.8002
414.1215
428.0406
449.7611
480.6799
502.5094
514.9569
575.9016
612.7631
615.8983
629.8516
637.4250
651.6392
700.6215
710.5731
743.4378
769.3918
787.0384
819.0372
840.0062
860.3912
870.1163
897.1708
914.0277
924.2808
934.3759
976.5199
981.7812
984.2475
990.5418
1002.1787
1003.2483
1026.9878
1029.8640
1035.4769
1048.7252
1067.8907
1089.7289
1091.3457
1124.8419
1132.0834
1142.9337
1147.7980
1163.1166
1170.7779
1183.5801
1190.5885
1207.4095
1243.3803
1262.9197
1271.4985
1274.8378
1299.8484
1304.9314
1310.3959
1312.5964
1339.1278
1350.5765
1358.0986
1362.3774
1376.8354
1380.8051
1432.7923
1432.8872
1435.8482
1452.5605
1463.8756
1464.1985
1467.2309
1475.2500
1481.0851
1482.7918
1590.1568
1599.3851
1609.7830
2144.2932
2818.3189
2828.6352
2862.4252
3006.9097
3007.8386
3012.3157
3017.2410
3021.4945
3033.0090
3038.2225
3068.2915
3075.1200
3079.5480
3085.4659
3123.4171
3134.7227
3149.9333
3161.5493
3176.4897
3425.8988
3439.3966
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9902
-2.5663
-0.4656
3.9679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1650
-119.7188
-128.7363
-6.2621
-2.2596
0.8127
Report data
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