GENERAL INFO

Title: 000141984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24
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: -775.425930515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0018 0.0000 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1495 -131.9905 -111.0525 0.0163 -0.0087 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -775.425928260 Eh
Zero-point correction 0.377725 Eh
Thermal correction to Energy 0.396807 Eh
Thermal correction to Enthalpy 0.397751 Eh
Thermal correction to Gibbs Free Energy 0.333055 Eh
Sum of electronic and zero-point Energies -775.048203 Eh
Sum of electronic and thermal Energies -775.029121 Eh
Sum of electronic and thermal Enthalpies -775.028177 Eh
Sum of electronic and thermal Free Energies -775.092873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1497 -111.0524 -131.9904 0.0076 0.0003 -0.0012

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