GENERAL INFO

Title: 000066775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -233.071559794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 0.6355 0.0000 0.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2451 -33.1413 -39.2576 0.2110 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -233.071559989 Eh
Zero-point correction 0.118159 Eh
Thermal correction to Energy 0.124028 Eh
Thermal correction to Enthalpy 0.124972 Eh
Thermal correction to Gibbs Free Energy 0.089141 Eh
Sum of electronic and zero-point Energies -232.953400 Eh
Sum of electronic and thermal Energies -232.947532 Eh
Sum of electronic and thermal Enthalpies -232.946588 Eh
Sum of electronic and thermal Free Energies -232.982419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 -0.6349 0.0000 0.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3467 -33.1758 -39.2576 -0.1454 0.0000 -0.0001

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