GENERAL INFO
Title:
000057596
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35962
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 N 4 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:
-1145.64485118
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0010
-0.5884
0.0003
0.5884
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.0723
-146.8384
-157.5446
0.0058
-7.9232
-0.0014
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1145.64474524
Eh
Zero-point correction
0.429342
Eh
Thermal correction to Energy
0.455631
Eh
Thermal correction to Enthalpy
0.456575
Eh
Thermal correction to Gibbs Free Energy
0.364540
Eh
Sum of electronic and zero-point Energies
-1145.215403
Eh
Sum of electronic and thermal Energies
-1145.189114
Eh
Sum of electronic and thermal Enthalpies
-1145.188170
Eh
Sum of electronic and thermal Free Energies
-1145.280205
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.0915
8.5734
9.9715
16.0398
21.9997
35.0943
49.8021
55.1285
66.2482
70.0318
86.1975
90.9092
97.9672
188.1688
190.4700
212.3634
215.4499
237.4899
239.9309
243.3701
250.3988
286.5793
288.2078
341.8399
341.8625
382.5583
386.9871
395.7797
399.9523
403.7469
403.8497
460.4729
462.6882
488.2424
499.9265
502.3113
520.6651
564.9332
589.2450
616.8925
617.1913
627.4320
657.2752
705.9875
706.3746
730.3387
735.4105
748.0118
749.7522
774.0425
803.5181
824.7255
824.9609
843.4682
849.7314
854.4104
855.0979
889.0741
891.7709
918.1744
920.5288
923.3436
942.1658
945.4831
975.7869
975.8007
989.8854
989.8883
994.2487
994.3001
1025.9536
1026.0433
1030.4215
1042.9303
1043.0399
1067.4940
1089.7405
1098.6397
1101.2016
1163.2747
1171.6855
1171.6876
1172.7966
1175.5385
1187.0091
1187.0190
1208.6492
1208.7859
1218.0595
1219.7365
1221.3200
1226.4476
1279.1006
1280.0557
1318.7289
1318.7635
1331.2193
1331.2436
1339.7994
1340.3341
1381.3385
1381.3696
1389.9762
1390.1909
1430.8233
1436.7729
1439.6886
1440.4856
1465.5044
1465.8715
1476.9205
1477.2771
1480.1664
1480.2653
1483.1558
1483.1658
1511.0193
1519.1324
1591.6457
1591.6616
1613.7462
1613.7979
1642.6425
1650.7363
2867.5147
2867.5710
2982.3250
2982.3797
2995.4422
2995.4716
3059.4947
3059.5140
3072.9156
3072.9168
3103.7851
3103.8111
3112.6018
3112.6331
3116.0850
3116.0951
3131.0042
3131.0139
3142.6513
3142.6817
3161.3201
3161.3529
3355.1677
3355.4302
3419.2193
3419.2256
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0008
-0.5886
-0.0003
0.5886
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.1996
-146.7021
-159.4092
-0.0012
-1.5856
-0.0028
Report data
This HTML file