GENERAL INFO

Title: 000141693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73168
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: -462.611800096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5073 0.2965 0.0003 0.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8795 -61.9382 -74.6111 -0.9049 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -462.611794220 Eh
Zero-point correction 0.178362 Eh
Thermal correction to Energy 0.187075 Eh
Thermal correction to Enthalpy 0.188019 Eh
Thermal correction to Gibbs Free Energy 0.144746 Eh
Sum of electronic and zero-point Energies -462.433433 Eh
Sum of electronic and thermal Energies -462.424719 Eh
Sum of electronic and thermal Enthalpies -462.423775 Eh
Sum of electronic and thermal Free Energies -462.467049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 -0.2825 0.0003 0.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8728 -62.0046 -74.6106 -0.8472 -0.0001 -0.0005

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