GENERAL INFO

Title: 000192993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32
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: -780.182729366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.4821 -0.2340 0.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6454 -124.6814 -125.1726 -2.7498 1.0442 -0.2359

JOB |

Energies

Energy Value Units
SCF Done: -780.182766780 Eh
Zero-point correction 0.468773 Eh
Thermal correction to Energy 0.489107 Eh
Thermal correction to Enthalpy 0.490051 Eh
Thermal correction to Gibbs Free Energy 0.422913 Eh
Sum of electronic and zero-point Energies -779.713993 Eh
Sum of electronic and thermal Energies -779.693660 Eh
Sum of electronic and thermal Enthalpies -779.692716 Eh
Sum of electronic and thermal Free Energies -779.759854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 -0.4836 -0.2306 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4148 -124.8988 -125.2070 -2.8086 -1.0480 0.1495

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