GENERAL INFO

Title: 000138026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70531
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: -233.071972459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1159 0.1827 0.0000 0.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5590 -34.0966 -39.2555 0.9703 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -233.071975250 Eh
Zero-point correction 0.118219 Eh
Thermal correction to Energy 0.124033 Eh
Thermal correction to Enthalpy 0.124978 Eh
Thermal correction to Gibbs Free Energy 0.089312 Eh
Sum of electronic and zero-point Energies -232.953756 Eh
Sum of electronic and thermal Energies -232.947942 Eh
Sum of electronic and thermal Enthalpies -232.946998 Eh
Sum of electronic and thermal Free Energies -232.982663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 -0.1802 0.0000 0.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5066 -34.1405 -39.2556 -0.9450 -0.0001 -0.0001

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