GENERAL INFO

Title: 000145520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8
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: -309.062268055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 0.0010 0.2848 0.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7726 -48.2124 -46.9929 -0.0131 -2.6563 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -309.062268048 Eh
Zero-point correction 0.126529 Eh
Thermal correction to Energy 0.134818 Eh
Thermal correction to Enthalpy 0.135763 Eh
Thermal correction to Gibbs Free Energy 0.093128 Eh
Sum of electronic and zero-point Energies -308.935740 Eh
Sum of electronic and thermal Energies -308.927450 Eh
Sum of electronic and thermal Enthalpies -308.926505 Eh
Sum of electronic and thermal Free Energies -308.969140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.0004 0.2848 0.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7839 -48.2124 -47.0153 -0.0001 2.6692 0.0030

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