GENERAL INFO

Title: 000075043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14
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: -503.107838117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 -0.1842 0.0016 0.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0640 -68.4531 -82.7980 -0.6197 -0.1084 0.1725

JOB |

Energies

Energy Value Units
SCF Done: -503.107862259 Eh
Zero-point correction 0.226958 Eh
Thermal correction to Energy 0.238911 Eh
Thermal correction to Enthalpy 0.239855 Eh
Thermal correction to Gibbs Free Energy 0.189747 Eh
Sum of electronic and zero-point Energies -502.880904 Eh
Sum of electronic and thermal Energies -502.868952 Eh
Sum of electronic and thermal Enthalpies -502.868008 Eh
Sum of electronic and thermal Free Energies -502.918115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4985 -0.2018 0.0001 0.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0599 -68.5064 -82.8014 -0.6648 -0.0006 0.0006

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