GENERAL INFO

Title: 000144461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77194
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: -232.972347364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 0.0512 0.0755 0.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7037 -35.0256 -36.3940 -1.0993 -0.2559 0.4822

JOB |

Energies

Energy Value Units
SCF Done: -232.972354118 Eh
Zero-point correction 0.114176 Eh
Thermal correction to Energy 0.121165 Eh
Thermal correction to Enthalpy 0.122110 Eh
Thermal correction to Gibbs Free Energy 0.083749 Eh
Sum of electronic and zero-point Energies -232.858178 Eh
Sum of electronic and thermal Energies -232.851189 Eh
Sum of electronic and thermal Enthalpies -232.850245 Eh
Sum of electronic and thermal Free Energies -232.888605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3224 0.2053 0.0033 0.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2311 -34.3149 -36.5427 -0.1916 -0.0172 -0.0267

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