GENERAL INFO

Title: 000136832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6
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: -307.851565500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0013 -0.0024 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7629 -47.2786 -47.2786 -0.0010 -0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -307.851563543 Eh
Zero-point correction 0.102171 Eh
Thermal correction to Energy 0.111936 Eh
Thermal correction to Enthalpy 0.112880 Eh
Thermal correction to Gibbs Free Energy 0.067084 Eh
Sum of electronic and zero-point Energies -307.749392 Eh
Sum of electronic and thermal Energies -307.739627 Eh
Sum of electronic and thermal Enthalpies -307.738683 Eh
Sum of electronic and thermal Free Energies -307.784479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0024 0.0013 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7747 -47.0492 -44.4962 -2.6444 -9.2126 0.7987

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