GENERAL INFO
Title:
000108283
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86094
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 23 N 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:
-829.523202901
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2693
-0.0975
0.1804
0.3384
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.8884
-121.0236
-122.4769
-1.3242
-1.6171
4.8415
JOB
|
Energies
Energy
Value
Units
SCF Done:
-829.523057815
Eh
Zero-point correction
0.377516
Eh
Thermal correction to Energy
0.395173
Eh
Thermal correction to Enthalpy
0.396117
Eh
Thermal correction to Gibbs Free Energy
0.329309
Eh
Sum of electronic and zero-point Energies
-829.145542
Eh
Sum of electronic and thermal Energies
-829.127885
Eh
Sum of electronic and thermal Enthalpies
-829.126941
Eh
Sum of electronic and thermal Free Energies
-829.193749
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6064
18.7804
29.0382
57.2513
89.2292
101.2545
111.3322
173.1206
192.5817
215.7218
245.9407
300.4498
311.3290
318.7002
340.4700
349.8265
369.6987
404.0435
411.3521
420.5202
505.0849
513.8196
518.5661
564.7661
583.3761
586.0981
617.7268
679.8729
705.9243
712.2775
754.7543
759.3427
762.9050
779.0222
784.3947
793.3637
813.1037
829.0030
844.0430
853.2263
859.0108
881.3234
910.3418
915.6424
943.0533
946.2859
974.9132
983.9376
984.5549
989.9115
993.3527
998.4825
1012.1499
1019.3223
1026.0139
1027.1547
1033.5322
1056.8256
1090.1394
1110.9792
1116.6482
1123.1416
1148.6449
1169.7791
1171.4423
1178.1638
1185.0298
1186.4614
1188.9607
1205.5849
1208.6072
1216.6764
1223.0956
1233.5288
1268.4671
1273.2944
1282.5133
1291.4269
1309.0127
1315.6197
1318.5048
1326.0399
1334.2890
1346.0786
1355.1726
1366.6272
1382.1437
1385.6719
1396.6155
1439.8985
1443.9437
1451.9978
1460.3023
1467.5960
1468.3428
1475.3650
1483.3900
1485.0802
1488.6185
1592.2353
1597.1731
1612.9768
1614.0485
2845.7331
2847.2695
2862.4528
2982.9840
2989.8891
2992.6368
2995.8399
3005.3897
3013.4021
3019.4378
3024.8160
3040.9401
3059.5828
3067.3370
3110.6842
3113.7892
3115.4013
3115.7593
3130.8987
3133.7210
3142.6284
3156.1694
3161.3513
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2683
-0.0742
-0.1929
0.3387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.8330
-119.6809
-123.8660
1.6277
-1.4849
-4.3777
Report data
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