GENERAL INFO
Title:
000116105
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89874
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-829.161736604
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.0721
2.8517
-0.6272
16.3352
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-6.8175
-93.4324
-109.2131
-21.8852
5.3562
-3.4824
JOB
|
Energies
Energy
Value
Units
SCF Done:
-829.161663880
Eh
Zero-point correction
0.391222
Eh
Thermal correction to Energy
0.412099
Eh
Thermal correction to Enthalpy
0.413043
Eh
Thermal correction to Gibbs Free Energy
0.339582
Eh
Sum of electronic and zero-point Energies
-828.770442
Eh
Sum of electronic and thermal Energies
-828.749565
Eh
Sum of electronic and thermal Enthalpies
-828.748621
Eh
Sum of electronic and thermal Free Energies
-828.822082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-49.0459
20.0056
30.4650
39.4999
42.3802
56.3223
78.5513
92.3331
112.7062
118.8970
131.4664
156.7094
189.6809
196.5026
233.9734
244.6306
249.5503
267.4257
300.1383
321.5298
327.1832
336.8387
343.7676
377.6929
406.8068
409.0399
446.2292
467.5146
479.9657
525.4372
538.4037
568.6189
616.4040
671.6133
690.5418
694.7957
719.7360
732.6794
784.5460
784.7637
795.9997
835.3039
874.2513
887.6847
903.9749
905.5874
912.8983
929.9219
941.7836
977.7033
985.8557
992.8978
1010.5886
1020.8986
1047.0496
1055.9894
1070.1968
1081.6661
1083.1258
1105.4479
1109.2829
1113.4903
1113.5560
1120.5259
1177.6634
1191.1361
1204.4130
1215.4857
1221.8289
1232.9231
1237.8089
1252.1118
1276.1530
1286.2903
1287.9185
1294.3847
1305.0732
1331.1792
1353.8181
1358.7273
1389.3616
1391.5401
1419.9609
1422.9155
1423.8542
1433.1214
1452.0592
1456.6795
1461.0711
1462.8005
1465.9227
1470.0414
1471.4492
1474.7485
1479.1461
1479.8040
1481.1445
1485.1029
1487.1538
1502.4181
1579.8636
1617.6535
1666.0294
2953.5889
2958.6103
2969.6805
2975.9521
2981.4961
2990.7852
2993.4691
3007.9426
3023.6779
3028.9905
3029.5993
3033.6068
3033.9031
3059.9619
3071.5848
3078.0409
3142.6488
3143.7572
3150.3806
3156.6451
3162.8493
3165.0347
3165.1355
3184.7091
3187.7148
3195.1105
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.4552
-2.6657
-0.0156
16.6697
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-4.6424
-92.5627
-109.9585
-22.4301
-0.0678
-0.0337
Report data
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