GENERAL INFO

Title: 000143682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77772
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: -311.512892275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3038 -0.1426 0.1756 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1598 -48.6101 -49.6853 0.7636 -0.7246 -0.9039

JOB |

Energies

Energy Value Units
SCF Done: -311.512881624 Eh
Zero-point correction 0.171691 Eh
Thermal correction to Energy 0.181372 Eh
Thermal correction to Enthalpy 0.182316 Eh
Thermal correction to Gibbs Free Energy 0.136685 Eh
Sum of electronic and zero-point Energies -311.341191 Eh
Sum of electronic and thermal Energies -311.331510 Eh
Sum of electronic and thermal Enthalpies -311.330566 Eh
Sum of electronic and thermal Free Energies -311.376197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 -0.0052 0.2446 0.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1365 -49.6707 -48.7305 0.7125 -0.7665 -0.8546

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