GENERAL INFO

Title: 000140643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108368
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: -233.025478312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6113 -0.0134 0.0080 0.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2492 -35.3366 -38.7114 1.6006 -0.2105 -0.5787

JOB |

Energies

Energy Value Units
SCF Done: -233.025499138 Eh
Zero-point correction 0.115123 Eh
Thermal correction to Energy 0.122396 Eh
Thermal correction to Enthalpy 0.123340 Eh
Thermal correction to Gibbs Free Energy 0.084366 Eh
Sum of electronic and zero-point Energies -232.910376 Eh
Sum of electronic and thermal Energies -232.903103 Eh
Sum of electronic and thermal Enthalpies -232.902159 Eh
Sum of electronic and thermal Free Energies -232.941133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6110 -0.0162 0.0007 0.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3722 -35.2493 -38.8087 -1.6288 -0.0022 0.0005

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