GENERAL INFO

Title: 000144463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77192
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: -232.969974712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2735 0.0005 0.0312 0.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9817 -38.1003 -33.6621 -0.0015 -0.0633 0.0524

JOB |

Energies

Energy Value Units
SCF Done: -232.969976797 Eh
Zero-point correction 0.116744 Eh
Thermal correction to Energy 0.122629 Eh
Thermal correction to Enthalpy 0.123573 Eh
Thermal correction to Gibbs Free Energy 0.087534 Eh
Sum of electronic and zero-point Energies -232.853233 Eh
Sum of electronic and thermal Energies -232.847348 Eh
Sum of electronic and thermal Enthalpies -232.846404 Eh
Sum of electronic and thermal Free Energies -232.882443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 0.0002 0.0336 0.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9423 -38.1009 -33.6601 -0.0010 -0.0468 -0.0014

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