GENERAL INFO

Title: 000074087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41650
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: -233.012258121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 0.0968 0.1425 0.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1813 -34.3560 -38.9470 -2.4270 1.7668 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -233.012238719 Eh
Zero-point correction 0.115865 Eh
Thermal correction to Energy 0.123033 Eh
Thermal correction to Enthalpy 0.123977 Eh
Thermal correction to Gibbs Free Energy 0.085083 Eh
Sum of electronic and zero-point Energies -232.896374 Eh
Sum of electronic and thermal Energies -232.889205 Eh
Sum of electronic and thermal Enthalpies -232.888261 Eh
Sum of electronic and thermal Free Energies -232.927156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -0.0375 0.0982 0.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5249 -34.1126 -39.0624 -2.6478 -0.9539 -0.7997

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