GENERAL INFO
Title:
000059736
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37540
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 N 1 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:
-675.148477920
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3955
1.5029
0.5486
2.8807
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.4927
-94.2036
-96.9997
-2.1411
-2.5774
2.5937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-675.148444252
Eh
Zero-point correction
0.322041
Eh
Thermal correction to Energy
0.338056
Eh
Thermal correction to Enthalpy
0.339001
Eh
Thermal correction to Gibbs Free Energy
0.277554
Eh
Sum of electronic and zero-point Energies
-674.826404
Eh
Sum of electronic and thermal Energies
-674.810388
Eh
Sum of electronic and thermal Enthalpies
-674.809444
Eh
Sum of electronic and thermal Free Energies
-674.870890
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.7098
34.1025
59.2763
67.2097
95.3647
144.2137
190.8068
215.9158
221.1293
235.0191
257.5512
264.5553
309.8299
319.2342
339.4980
409.2920
410.7934
422.6939
441.6128
457.9225
493.7518
536.7201
552.3664
561.0745
623.4568
635.8414
724.7187
736.8608
782.9204
787.8931
806.2145
809.0006
834.2233
845.8871
880.7234
895.7771
909.6107
924.3260
934.3397
947.3915
958.3755
979.0859
1000.3165
1010.1299
1023.0088
1043.0186
1053.1419
1080.6256
1107.8941
1111.0883
1137.0570
1149.5719
1170.9611
1186.6444
1199.1223
1217.9947
1238.7945
1240.6400
1252.6670
1256.6858
1282.2854
1300.0424
1309.9496
1314.5367
1330.7630
1336.4352
1339.3316
1341.5037
1348.1941
1363.4832
1380.0695
1390.5051
1416.6576
1462.1116
1464.1782
1465.8745
1467.8857
1473.0211
1473.6831
1480.5004
1493.4662
1580.9617
1618.7436
1636.9687
2949.3895
2966.8311
2969.2139
2971.1115
2973.8094
2978.6169
2987.8670
2992.4145
3033.0625
3033.5426
3042.3159
3051.8283
3060.8125
3072.4473
3097.5580
3111.6243
3113.4139
3154.6195
3160.7306
3441.5786
3570.9259
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3787
-1.5382
0.5239
2.8808
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.6278
-94.1493
-97.1590
-2.0310
2.3099
-2.4544
Report data
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