GENERAL INFO

Title: 000140223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73868
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: -311.576774547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3085 0.0000 -0.0001 0.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0583 -45.5152 -51.8595 -0.0001 0.0001 0.0943

JOB |

Energies

Energy Value Units
SCF Done: -311.576773673 Eh
Zero-point correction 0.174101 Eh
Thermal correction to Energy 0.182875 Eh
Thermal correction to Enthalpy 0.183820 Eh
Thermal correction to Gibbs Free Energy 0.140501 Eh
Sum of electronic and zero-point Energies -311.402673 Eh
Sum of electronic and thermal Energies -311.393898 Eh
Sum of electronic and thermal Enthalpies -311.392954 Eh
Sum of electronic and thermal Free Energies -311.436272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3085 0.0000 0.0001 0.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1062 -45.5139 -51.8609 0.0000 0.0001 -0.0005

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