GENERAL INFO
Title:
000056216
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36625
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 17 N 1 O 2
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:
-633.691549495
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3089
-1.4605
2.4918
3.1710
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.1681
-83.4763
-78.4458
2.2990
5.2154
8.7210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-633.691627838
Eh
Zero-point correction
0.262516
Eh
Thermal correction to Energy
0.277406
Eh
Thermal correction to Enthalpy
0.278350
Eh
Thermal correction to Gibbs Free Energy
0.220225
Eh
Sum of electronic and zero-point Energies
-633.429111
Eh
Sum of electronic and thermal Energies
-633.414222
Eh
Sum of electronic and thermal Enthalpies
-633.413278
Eh
Sum of electronic and thermal Free Energies
-633.471403
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.4085
50.1813
68.2864
74.4303
103.7680
132.5404
141.1188
183.2265
210.3547
278.8790
283.6080
290.8912
321.7804
348.5497
393.3736
424.2962
460.0428
482.9811
513.8803
521.2233
540.9713
603.9246
630.6779
641.4553
664.8187
707.6072
726.4888
750.7449
803.2610
832.3040
845.6570
895.6067
912.0449
942.5747
958.9508
961.0677
1002.6707
1025.4977
1045.1576
1054.2910
1067.9331
1082.1593
1130.9462
1156.5871
1167.6795
1195.2479
1209.6767
1231.7152
1240.1087
1266.3325
1280.9960
1291.9185
1304.0392
1315.1900
1336.4385
1338.2349
1347.5179
1359.1109
1361.3428
1371.4290
1376.9394
1449.8347
1459.9320
1462.6704
1469.3071
1478.1522
1482.3614
1585.2508
1678.8614
2138.6893
2959.4964
2966.7677
2971.5024
2974.1764
2980.0617
2981.9805
2990.0214
3008.5703
3015.8617
3020.0034
3024.9385
3034.9638
3041.9932
3055.1481
3427.6309
3558.5282
3717.5395
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6936
-0.8360
-2.5468
3.1707
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7684
-81.0884
-79.5617
-1.6759
1.7899
-10.0258
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