GENERAL INFO

Title: 000142246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10
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: -462.575130412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9350 -0.0001 -0.2822 0.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8143 -65.3939 -72.3616 0.0002 -0.1035 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -462.575133317 Eh
Zero-point correction 0.177636 Eh
Thermal correction to Energy 0.186051 Eh
Thermal correction to Enthalpy 0.186995 Eh
Thermal correction to Gibbs Free Energy 0.144612 Eh
Sum of electronic and zero-point Energies -462.397497 Eh
Sum of electronic and thermal Energies -462.389082 Eh
Sum of electronic and thermal Enthalpies -462.388138 Eh
Sum of electronic and thermal Free Energies -462.430522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 0.0000 -0.2718 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8306 -65.3940 -72.3540 0.0000 -0.2174 0.0000

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