GENERAL INFO

Title: 000016695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12235
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: -233.046306575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6068 -32.0837 -42.5407 0.0515 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -233.046308160 Eh
Zero-point correction 0.116499 Eh
Thermal correction to Energy 0.123273 Eh
Thermal correction to Enthalpy 0.124217 Eh
Thermal correction to Gibbs Free Energy 0.086388 Eh
Sum of electronic and zero-point Energies -232.929809 Eh
Sum of electronic and thermal Energies -232.923035 Eh
Sum of electronic and thermal Enthalpies -232.922091 Eh
Sum of electronic and thermal Free Energies -232.959921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6075 -32.0830 -42.5407 0.0396 0.0001 -0.0002

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