GENERAL INFO
Title:
000066676
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39262
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 23 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:
-676.319103385
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7976
-0.5393
0.2969
1.9001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.9057
-95.2161
-101.3872
-1.4610
-0.6739
-1.2677
JOB
|
Energies
Energy
Value
Units
SCF Done:
-676.319117399
Eh
Zero-point correction
0.339440
Eh
Thermal correction to Energy
0.358340
Eh
Thermal correction to Enthalpy
0.359284
Eh
Thermal correction to Gibbs Free Energy
0.290517
Eh
Sum of electronic and zero-point Energies
-675.979678
Eh
Sum of electronic and thermal Energies
-675.960778
Eh
Sum of electronic and thermal Enthalpies
-675.959834
Eh
Sum of electronic and thermal Free Energies
-676.028601
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3502
29.2856
34.7473
54.5103
57.1185
87.2538
100.6265
130.7025
153.7997
188.2116
215.1267
219.7366
220.9373
223.4589
234.9330
259.5766
272.0321
297.7731
316.4266
362.8258
382.0851
407.5504
423.5614
443.5497
469.5005
500.6212
567.5750
575.8231
597.9065
687.9543
729.3924
746.0400
811.8960
818.7844
828.3718
861.5681
884.2044
913.9851
923.4899
945.6611
957.6866
989.1646
1010.5690
1033.9081
1036.1571
1046.3867
1060.6280
1062.0929
1089.8207
1092.4435
1094.5310
1122.1909
1138.3850
1158.9479
1164.8416
1166.7114
1217.2246
1247.5364
1256.0841
1269.3881
1283.8841
1291.9306
1296.7055
1324.8927
1334.0569
1371.1264
1383.8528
1390.1448
1392.3329
1397.6392
1406.0807
1421.4847
1441.9496
1461.1744
1466.0271
1468.5162
1469.0738
1470.8520
1472.8069
1476.0490
1476.8115
1483.7856
1486.0728
1486.5672
1489.5944
1504.7038
1588.0227
1617.8161
2852.6273
2862.5638
2894.2600
2965.4091
2971.8177
2973.1294
2974.6654
2994.3210
3019.7637
3025.0959
3027.6305
3049.9637
3054.2711
3061.9549
3069.6825
3075.6046
3079.0272
3082.9484
3083.6309
3090.0705
3125.1947
3141.6934
3151.8560
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8157
0.4267
0.3618
1.9000
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.7062
-94.6964
-101.5025
-1.8217
1.4459
0.4309
Report data
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