GENERAL INFO

Title: 000143806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77671
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: -775.165314418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9490 -110.9491 -119.2848 0.0000 -0.0013 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -775.165363172 Eh
Zero-point correction 0.367513 Eh
Thermal correction to Energy 0.391568 Eh
Thermal correction to Enthalpy 0.392512 Eh
Thermal correction to Gibbs Free Energy 0.315768 Eh
Sum of electronic and zero-point Energies -774.797850 Eh
Sum of electronic and thermal Energies -774.773796 Eh
Sum of electronic and thermal Enthalpies -774.772851 Eh
Sum of electronic and thermal Free Energies -774.849596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9478 -110.9479 -119.2858 -0.0001 -0.0003 0.0018

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