GENERAL INFO

Title: 000069977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49485
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: -311.511332381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.7101 -0.0007 0.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0788 -47.4889 -50.6082 0.0037 1.5480 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -311.511356477 Eh
Zero-point correction 0.174274 Eh
Thermal correction to Energy 0.182696 Eh
Thermal correction to Enthalpy 0.183641 Eh
Thermal correction to Gibbs Free Energy 0.140636 Eh
Sum of electronic and zero-point Energies -311.337083 Eh
Sum of electronic and thermal Energies -311.328660 Eh
Sum of electronic and thermal Enthalpies -311.327716 Eh
Sum of electronic and thermal Free Energies -311.370720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7099 0.0002 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2762 -47.5404 -50.4109 -0.0003 -1.6307 -0.0011

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