GENERAL INFO

Title: 000118075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93199
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: -780.238008737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5228 0.4874 0.0557 0.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9550 -122.3358 -126.7525 -2.4380 1.7629 -2.4101

JOB |

Energies

Energy Value Units
SCF Done: -780.237998823 Eh
Zero-point correction 0.467783 Eh
Thermal correction to Energy 0.490312 Eh
Thermal correction to Enthalpy 0.491256 Eh
Thermal correction to Gibbs Free Energy 0.413565 Eh
Sum of electronic and zero-point Energies -779.770216 Eh
Sum of electronic and thermal Energies -779.747687 Eh
Sum of electronic and thermal Enthalpies -779.746742 Eh
Sum of electronic and thermal Free Energies -779.824433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5166 0.4954 0.0413 0.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2447 -122.5986 -126.5846 -2.6265 1.8500 -2.5363

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