GENERAL INFO

Title: 000189856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116808
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: -311.496889169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5112 -45.6098 -51.5600 -0.0025 0.1881 0.2026

JOB |

Energies

Energy Value Units
SCF Done: -311.496876815 Eh
Zero-point correction 0.169691 Eh
Thermal correction to Energy 0.180176 Eh
Thermal correction to Enthalpy 0.181120 Eh
Thermal correction to Gibbs Free Energy 0.134922 Eh
Sum of electronic and zero-point Energies -311.327186 Eh
Sum of electronic and thermal Energies -311.316701 Eh
Sum of electronic and thermal Enthalpies -311.315757 Eh
Sum of electronic and thermal Free Energies -311.361955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5045 -45.6030 -51.5738 0.0004 -0.0017 -0.0001

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