GENERAL INFO
Title:
000057805
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35730
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 20 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:
-767.268489990
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1835
2.1392
0.1659
4.7017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.4159
-110.8722
-108.1470
8.0031
-2.7826
0.3644
JOB
|
Energies
Energy
Value
Units
SCF Done:
-767.268500210
Eh
Zero-point correction
0.321747
Eh
Thermal correction to Energy
0.338325
Eh
Thermal correction to Enthalpy
0.339269
Eh
Thermal correction to Gibbs Free Energy
0.276806
Eh
Sum of electronic and zero-point Energies
-766.946753
Eh
Sum of electronic and thermal Energies
-766.930175
Eh
Sum of electronic and thermal Enthalpies
-766.929231
Eh
Sum of electronic and thermal Free Energies
-766.991694
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4281
44.0369
55.9296
77.7444
114.9800
130.3655
171.6419
195.7379
199.9878
231.0833
242.9665
286.1486
294.7803
302.1897
317.9940
349.3266
373.3446
403.7525
413.9220
428.0456
450.4434
498.7731
543.4304
559.2411
590.2773
602.2575
629.5170
685.9123
736.7876
754.3561
766.3173
783.9687
817.3186
818.2210
841.4407
873.5708
904.5827
910.4426
933.2669
943.9266
955.4995
964.2111
1009.6486
1018.2666
1033.8156
1059.0202
1072.3448
1075.0223
1088.3489
1104.0677
1120.6598
1137.7026
1143.6731
1146.4131
1157.7912
1180.5540
1193.5642
1216.3904
1230.5986
1250.5586
1264.9351
1267.6690
1275.1083
1291.3333
1296.8002
1318.0765
1332.0236
1341.0599
1354.2665
1360.2514
1371.4344
1376.4615
1417.2157
1418.5290
1440.2695
1448.2353
1455.6057
1456.6926
1459.4815
1463.9523
1469.1274
1473.2001
1479.5685
1481.5750
1487.9595
1552.3122
1606.5708
1637.3749
2829.7778
2846.4419
2863.2742
2948.4010
2965.9344
2970.9878
2971.7969
2986.7673
3006.9195
3018.7400
3024.9549
3027.0303
3027.6104
3029.6409
3043.0424
3077.1564
3083.8082
3130.1713
3143.2956
3180.1142
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1289
2.2485
-0.0600
4.7018
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9413
-111.2571
-108.2170
-8.2508
-3.0663
-0.6236
Report data
This HTML file