GENERAL INFO
Title:
hbtp_ppp_mpp_temp
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308537
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Artigas Ruf, Albert
Formula:
C42H24
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
328.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1613.26204065
Eh
Zero-point correction
0.528532
Eh
Thermal correction to Energy
0.561649
Eh
Thermal correction to Enthalpy
0.562688
Eh
Thermal correction to Gibbs Free Energy
0.464043
Eh
Sum of electronic and zero-point Energies
-1612.733509
Eh
Sum of electronic and thermal Energies
-1612.700392
Eh
Sum of electronic and thermal Enthalpies
-1612.699353
Eh
Sum of electronic and thermal Free Energies
-1612.797998
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-64.9652
29.9531
32.3188
47.9513
57.0201
70.2793
79.3060
93.7428
104.0131
120.6959
132.9141
156.8827
178.2659
188.6038
190.1334
204.2011
216.0120
231.7639
255.8787
274.0766
282.9256
292.6906
310.9730
328.5236
364.6111
382.6124
390.8517
410.6677
413.5875
426.5917
439.0564
445.1964
453.3672
478.5688
480.8412
493.5340
509.6469
511.1122
520.5873
539.0416
552.7677
562.5656
571.6930
581.6352
583.4526
590.6143
595.9713
629.2922
634.4527
637.7789
638.9420
648.6472
676.4235
683.7459
688.8854
693.3175
726.4615
736.3538
744.3456
746.3911
764.9454
766.9173
775.5795
780.6315
784.9369
788.5818
797.4172
800.5534
805.1360
808.0697
815.5644
824.9607
833.0938
838.3009
850.3874
884.3117
890.1488
891.6103
901.1563
906.0669
916.2962
919.9444
924.8719
971.1763
997.8501
998.9860
1003.2143
1004.6423
1010.2122
1015.1154
1021.2190
1022.8340
1029.5130
1029.8387
1032.8960
1033.3382
1037.3461
1040.9288
1051.4141
1051.5629
1073.2934
1078.2449
1087.4313
1091.4394
1094.2588
1110.0065
1117.5752
1130.1025
1144.5270
1145.4793
1151.3252
1164.1177
1173.3100
1176.1988
1179.2198
1184.5460
1186.1516
1190.6601
1198.1290
1202.6925
1233.4750
1239.9213
1256.2473
1265.6824
1268.6461
1275.1545
1296.6806
1306.8831
1309.9618
1313.9314
1324.9036
1328.9327
1359.5534
1367.0226
1369.5558
1376.3249
1379.9987
1381.5469
1388.0674
1393.9765
1425.9149
1428.1301
1480.3082
1482.4345
1487.6534
1490.8210
1493.3109
1494.1061
1514.8516
1517.3546
1534.4413
1540.9973
1544.7432
1546.3334
1597.1486
1599.7963
1634.7658
1648.1684
1658.1402
1663.8859
1668.9293
1670.7706
1693.4862
1696.7029
1698.9878
1701.0797
1701.3180
1703.3485
3205.8155
3207.2169
3207.4303
3207.4888
3208.8892
3209.2280
3215.8241
3220.3194
3220.5001
3221.8678
3223.6286
3224.5100
3225.1875
3230.8619
3231.0562
3233.5427
3234.5600
3239.5029
3245.1977
3247.9888
3249.0006
3273.2837
3289.8444
3408.4234
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3577
0.2250
-0.0036
0.4226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.0146
-219.4797
-236.2155
0.4558
1.4640
4.0826
Report data
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