GENERAL INFO
Title:
000189721
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/116873
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 31 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:
-719.178445948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6845
-2.0966
-0.1321
2.2095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.0479
-115.7573
-107.0354
10.5394
2.0513
-6.1852
JOB
|
Energies
Energy
Value
Units
SCF Done:
-719.178450131
Eh
Zero-point correction
0.436802
Eh
Thermal correction to Energy
0.458050
Eh
Thermal correction to Enthalpy
0.458994
Eh
Thermal correction to Gibbs Free Energy
0.384692
Eh
Sum of electronic and zero-point Energies
-718.741648
Eh
Sum of electronic and thermal Energies
-718.720400
Eh
Sum of electronic and thermal Enthalpies
-718.719456
Eh
Sum of electronic and thermal Free Energies
-718.793758
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1564
28.0539
33.1558
51.5954
71.0991
76.3505
93.8909
116.1873
133.9662
140.2603
148.0087
149.9361
152.6351
154.5879
194.2023
225.4981
231.3785
248.1180
255.0587
305.1803
326.4944
347.7154
396.6103
419.3107
424.3982
451.5545
457.1910
468.1309
503.6541
511.1680
550.4742
667.5523
719.0496
722.8257
734.1749
762.2079
809.6564
854.4451
859.2677
865.8749
884.6042
887.8701
908.5956
944.1622
952.3341
977.0881
987.5878
989.9691
1005.9245
1017.5244
1032.7206
1051.1426
1055.8923
1067.7006
1077.6354
1079.4920
1082.4517
1100.1664
1113.3130
1118.8466
1126.2241
1160.4856
1165.1124
1182.2719
1189.7349
1201.0412
1211.8020
1219.7683
1244.5504
1250.9578
1262.6229
1268.0178
1277.1994
1277.8688
1281.1970
1287.7456
1294.7258
1296.9376
1300.4167
1312.0012
1316.5331
1320.8433
1338.6806
1344.9933
1350.8925
1353.9967
1356.2363
1360.2767
1367.1188
1377.5022
1384.2412
1388.9329
1438.9392
1443.5007
1452.0132
1458.2873
1459.8314
1461.5795
1463.5775
1467.5451
1472.9002
1474.0543
1477.0433
1477.2383
1480.1648
1485.5399
1488.7164
2811.6872
2823.9111
2946.6350
2949.2112
2949.5193
2951.1035
2953.8378
2958.9133
2963.7474
2967.8670
2970.4160
2971.6312
2973.2892
2975.7047
2981.9506
2986.9311
2994.6819
3003.7585
3012.9355
3020.0131
3024.6083
3035.7258
3043.2258
3051.7767
3063.7689
3065.9212
3068.1712
3070.2152
3085.6196
3425.0979
3543.1198
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6989
-2.0943
-0.0843
2.2095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.2761
-115.8572
-106.7587
10.7152
1.8583
-5.9706
Report data
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