GENERAL INFO

Title: 000144182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77404
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: -311.510318939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2215 -0.1376 0.0011 1.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1786 -49.1981 -50.5914 1.7842 -0.0103 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -311.510298756 Eh
Zero-point correction 0.172064 Eh
Thermal correction to Energy 0.181179 Eh
Thermal correction to Enthalpy 0.182123 Eh
Thermal correction to Gibbs Free Energy 0.138719 Eh
Sum of electronic and zero-point Energies -311.338235 Eh
Sum of electronic and thermal Energies -311.329120 Eh
Sum of electronic and thermal Enthalpies -311.328176 Eh
Sum of electronic and thermal Free Energies -311.371580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 -0.0978 -0.0003 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4532 -49.3102 -50.5915 -1.7885 0.0012 -0.0002

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