GENERAL INFO
Title:
000118347
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90300
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-598.019685478
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3445
1.5585
0.6072
2.1460
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.0926
-61.2507
-88.8542
0.7370
-6.5461
1.2716
JOB
|
Energies
Energy
Value
Units
SCF Done:
-598.019685076
Eh
Zero-point correction
0.285707
Eh
Thermal correction to Energy
0.300031
Eh
Thermal correction to Enthalpy
0.300976
Eh
Thermal correction to Gibbs Free Energy
0.244033
Eh
Sum of electronic and zero-point Energies
-597.733978
Eh
Sum of electronic and thermal Energies
-597.719654
Eh
Sum of electronic and thermal Enthalpies
-597.718709
Eh
Sum of electronic and thermal Free Energies
-597.775652
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.7698
49.3121
65.0171
114.8982
132.8910
145.9890
161.2795
194.0066
229.4240
239.8766
284.6497
317.7659
340.5577
402.1042
429.1975
465.8459
476.1605
506.5950
512.2904
542.8055
591.6485
632.2585
691.4391
740.9087
749.7958
771.9371
776.6370
793.1354
802.1055
844.9705
879.2568
905.5522
926.9178
957.3893
969.0059
978.1876
1005.7796
1014.5980
1025.1801
1041.7007
1041.9604
1064.6909
1074.1507
1110.3000
1127.4479
1172.1079
1176.8847
1193.8600
1215.1724
1230.0411
1264.0747
1266.8956
1276.0598
1289.3272
1296.4345
1338.3908
1346.8092
1375.4253
1398.5123
1401.6809
1403.5708
1410.8199
1445.1871
1461.1810
1464.0312
1471.6435
1475.2999
1477.2282
1481.0857
1487.7714
1508.1358
1536.2971
1570.3870
1601.8312
1621.6789
2974.0267
2986.8114
2990.5559
2991.0490
3018.2363
3036.9378
3050.3511
3066.5717
3081.9954
3092.7888
3098.5095
3116.2521
3159.4470
3169.6066
3177.7450
3184.7084
3194.9023
3195.3478
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0956
-1.3158
-0.6877
2.5682
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.5430
-61.3291
-88.9097
-0.0512
6.3179
0.4576
Report data
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