GENERAL INFO

Title: 000138150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
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: -311.580944381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3958 0.0000 0.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5915 -45.8479 -51.8258 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.580944382 Eh
Zero-point correction 0.174203 Eh
Thermal correction to Energy 0.182764 Eh
Thermal correction to Enthalpy 0.183708 Eh
Thermal correction to Gibbs Free Energy 0.141389 Eh
Sum of electronic and zero-point Energies -311.406741 Eh
Sum of electronic and thermal Energies -311.398181 Eh
Sum of electronic and thermal Enthalpies -311.397236 Eh
Sum of electronic and thermal Free Energies -311.439555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3958 0.0000 0.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5915 -45.8856 -51.8258 0.0000 0.0000 0.0000

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