GENERAL INFO

Title: 000011304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12
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: -463.851169366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 0.0000 0.0000 0.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8261 -61.4782 -76.6909 0.0002 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -463.851169372 Eh
Zero-point correction 0.199811 Eh
Thermal correction to Energy 0.209945 Eh
Thermal correction to Enthalpy 0.210890 Eh
Thermal correction to Gibbs Free Energy 0.164917 Eh
Sum of electronic and zero-point Energies -463.651358 Eh
Sum of electronic and thermal Energies -463.641224 Eh
Sum of electronic and thermal Enthalpies -463.640280 Eh
Sum of electronic and thermal Free Energies -463.686252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 0.0000 0.0000 0.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8302 -61.4782 -76.6909 0.0009 -0.0001 0.0001

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