GENERAL INFO

Title: 000011605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7079
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: -233.067186493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.5592 0.0005 0.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0658 -33.3790 -39.2830 0.0139 -0.8801 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -233.067185129 Eh
Zero-point correction 0.119987 Eh
Thermal correction to Energy 0.125249 Eh
Thermal correction to Enthalpy 0.126194 Eh
Thermal correction to Gibbs Free Energy 0.091670 Eh
Sum of electronic and zero-point Energies -232.947198 Eh
Sum of electronic and thermal Energies -232.941936 Eh
Sum of electronic and thermal Enthalpies -232.940992 Eh
Sum of electronic and thermal Free Energies -232.975516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5595 -0.0020 0.0007 0.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4553 -33.9644 -39.3842 0.0010 -0.0011 0.4868

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