GENERAL INFO

Title: 000141635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73203
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: -311.576178479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6032 0.0004 0.0001 0.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3863 -50.7498 -48.1047 -0.0002 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -311.576178483 Eh
Zero-point correction 0.178195 Eh
Thermal correction to Energy 0.185020 Eh
Thermal correction to Enthalpy 0.185964 Eh
Thermal correction to Gibbs Free Energy 0.147546 Eh
Sum of electronic and zero-point Energies -311.397983 Eh
Sum of electronic and thermal Energies -311.391159 Eh
Sum of electronic and thermal Enthalpies -311.390214 Eh
Sum of electronic and thermal Free Energies -311.428633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6032 0.0002 0.0000 0.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4243 -50.7498 -48.1047 0.0001 0.0000 0.0001

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