GENERAL INFO
Title:
Left_Dinaphtho_pentalene_2CCH
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/471945
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Rodriguez, Sindy
Formula:
C28H14
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
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:
-1075.05706528
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1862
-0.7114
-0.3901
0.8324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.9224
-129.4189
-168.9626
2.2892
-4.0378
-1.8415
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1075.05706528
Eh
Zero-point correction
0.318965
Eh
Thermal correction to Energy
0.339454
Eh
Thermal correction to Enthalpy
0.340398
Eh
Thermal correction to Gibbs Free Energy
0.270347
Eh
Sum of electronic and zero-point Energies
-1074.738100
Eh
Sum of electronic and thermal Energies
-1074.717612
Eh
Sum of electronic and thermal Enthalpies
-1074.716667
Eh
Sum of electronic and thermal Free Energies
-1074.786718
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.7277
55.1009
63.5665
72.0156
72.6563
91.9802
105.2870
140.8308
161.1634
172.0339
194.1771
223.5826
225.6070
293.1447
303.2270
313.4194
341.6994
366.5991
370.9348
393.7001
403.7606
430.0812
443.6731
475.7312
483.0862
493.0435
502.3334
520.3517
539.2818
543.5468
570.9750
578.0293
607.2416
612.4505
621.4533
637.1179
643.6724
679.0682
682.3833
689.2255
699.0698
701.1549
712.7852
736.0834
746.5544
755.4567
775.7878
777.1866
783.9352
793.9356
799.9987
830.3561
835.1759
843.4960
890.3059
894.8760
911.4312
915.6650
939.0440
978.6550
987.3408
998.0954
1003.4040
1016.1910
1025.0426
1028.3962
1051.3497
1057.2483
1080.2369
1123.8145
1153.0617
1163.8821
1173.7519
1178.0254
1182.7372
1186.8968
1214.6366
1238.2129
1245.4041
1269.7891
1277.0337
1298.6991
1315.4133
1330.4654
1359.9904
1375.7281
1379.7921
1411.2287
1439.0544
1450.2584
1486.6268
1496.4208
1502.1301
1523.7030
1579.6349
1582.6579
1618.9193
1630.9727
1643.9688
1646.5771
1673.7272
1678.3786
1694.8591
1701.0857
2229.1057
2236.9315
3200.9587
3201.6335
3205.1994
3206.4759
3212.1165
3214.9513
3222.6052
3224.5908
3225.0268
3227.7102
3233.2828
3239.3316
3487.4449
3488.3787
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1862
-0.7114
-0.3901
0.8324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.9224
-129.4189
-168.9626
2.2892
-4.0378
-1.8415
Report data
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