GENERAL INFO
Title:
000057574
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35845
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 25 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:
-752.649335977
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0982
-1.0821
1.2317
1.9734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.5393
-106.0421
-109.0366
-6.5223
1.9208
-1.9624
JOB
|
Energies
Energy
Value
Units
SCF Done:
-752.649324131
Eh
Zero-point correction
0.367087
Eh
Thermal correction to Energy
0.385295
Eh
Thermal correction to Enthalpy
0.386239
Eh
Thermal correction to Gibbs Free Energy
0.320946
Eh
Sum of electronic and zero-point Energies
-752.282238
Eh
Sum of electronic and thermal Energies
-752.264029
Eh
Sum of electronic and thermal Enthalpies
-752.263085
Eh
Sum of electronic and thermal Free Energies
-752.328378
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.5997
34.4102
47.8793
51.5106
78.8958
110.1637
121.8676
138.0468
147.0908
190.7861
201.1261
209.1975
217.1715
246.7057
257.2575
272.8986
282.0358
309.6307
317.7676
367.2520
406.2554
418.6382
425.8173
440.1667
452.2324
461.9264
500.3905
547.3666
564.5591
661.7640
725.2767
761.9176
784.9019
811.4741
819.6282
844.0802
857.9195
867.7989
882.1895
906.3656
916.3439
929.3701
933.5885
951.4641
974.4764
980.0725
986.4303
990.2456
1014.9361
1049.7717
1056.3887
1062.6162
1080.2912
1082.3976
1087.0166
1094.8303
1119.5592
1132.6717
1141.7688
1144.9075
1157.9502
1189.1183
1190.0302
1198.5433
1245.4145
1260.2785
1271.1536
1275.8666
1276.7994
1286.4829
1293.2316
1300.5262
1306.0363
1333.8034
1344.5082
1349.0191
1356.3253
1374.0847
1379.5336
1386.6972
1392.7712
1439.9936
1452.6575
1453.0023
1456.7146
1465.9814
1466.5414
1468.3714
1473.9094
1476.2741
1478.2307
1478.6829
1482.5098
1490.2597
1628.5987
2901.5352
2948.6155
2960.7762
2965.9720
2967.9027
2973.1066
2979.0611
2982.0875
3004.4638
3014.6931
3017.9891
3043.5659
3045.8293
3049.5693
3054.5494
3061.0284
3061.1892
3063.3478
3066.1020
3066.3589
3067.2916
3068.7937
3073.8200
3162.9954
3180.3286
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1187
0.9831
-1.2946
1.9733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.7062
-106.2555
-108.3435
6.2357
-2.6248
-2.4869
Report data
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