GENERAL INFO

Title: 000143578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77842
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: -463.773367440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3736 0.4183 -0.9319 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1974 -65.6866 -74.3809 -0.5430 -0.7363 0.9283

JOB |

Energies

Energy Value Units
SCF Done: -463.773358944 Eh
Zero-point correction 0.198964 Eh
Thermal correction to Energy 0.208780 Eh
Thermal correction to Enthalpy 0.209725 Eh
Thermal correction to Gibbs Free Energy 0.164428 Eh
Sum of electronic and zero-point Energies -463.574395 Eh
Sum of electronic and thermal Energies -463.564579 Eh
Sum of electronic and thermal Enthalpies -463.563634 Eh
Sum of electronic and thermal Free Energies -463.608931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 -0.4209 -0.9310 1.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2603 -65.6983 -74.3161 -0.5089 0.8080 -0.9398

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