GENERAL INFO
Title:
000058958
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38027
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28 N 2 O 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:
-886.227750214
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5779
-0.9905
0.6806
1.3336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.1759
-115.1284
-130.9930
16.3896
6.8755
4.7575
JOB
|
Energies
Energy
Value
Units
SCF Done:
-886.227727468
Eh
Zero-point correction
0.425942
Eh
Thermal correction to Energy
0.449255
Eh
Thermal correction to Enthalpy
0.450199
Eh
Thermal correction to Gibbs Free Energy
0.368682
Eh
Sum of electronic and zero-point Energies
-885.801786
Eh
Sum of electronic and thermal Energies
-885.778473
Eh
Sum of electronic and thermal Enthalpies
-885.777529
Eh
Sum of electronic and thermal Free Energies
-885.859045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.7872
20.4045
28.8121
36.6154
54.8245
62.1477
73.9087
86.1539
113.7038
115.6663
122.3249
140.9008
151.4197
153.9613
156.7449
168.9206
202.6495
227.6270
242.6369
248.9957
261.9746
323.8856
330.5610
374.9740
384.3528
425.2727
430.4461
469.7533
476.8364
478.9154
504.8624
510.4930
574.7900
597.2786
648.9718
663.3303
694.9792
724.1882
743.1348
744.1281
756.2606
761.1557
793.4692
795.9669
804.4666
814.0347
842.7939
857.0666
884.3712
888.8692
907.4023
933.7831
977.5951
990.9710
997.1813
1014.3601
1018.7901
1031.9419
1055.6667
1066.9626
1071.7753
1074.8106
1083.7748
1096.0242
1113.9021
1120.8611
1124.7716
1134.3585
1148.7260
1155.9770
1184.7261
1194.2907
1205.9157
1229.4230
1237.0891
1241.8890
1248.2913
1262.1693
1265.4990
1275.3823
1278.9075
1284.9522
1288.7276
1292.7639
1300.5467
1321.8022
1325.7186
1339.0470
1352.2203
1355.9892
1386.9896
1390.0764
1396.0830
1422.0599
1437.2316
1451.3546
1463.1109
1463.7877
1463.8971
1463.9361
1467.3152
1470.8446
1475.9638
1476.2816
1478.8816
1479.1842
1479.7981
1487.0766
1490.3997
1498.1872
1561.2998
1594.9674
1633.4254
2825.1966
2836.5745
2948.4216
2951.5114
2953.4922
2959.4604
2960.2985
2968.1562
2971.6019
2971.8976
2985.8466
2988.0936
2988.8515
3004.5895
3014.2372
3026.4641
3031.3224
3043.3078
3054.0424
3068.2750
3070.7277
3117.3713
3134.8365
3154.0763
3170.1475
3217.9614
3420.1945
3616.8301
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5622
-1.0312
0.6317
1.3336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.0659
-116.0365
-130.5118
16.5643
7.5237
5.3764
Report data
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