GENERAL INFO

Title: 000140112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73953
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: -311.580759157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 0.5519 0.1550 0.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3883 -47.5772 -51.9002 0.3454 0.3538 0.8839

JOB |

Energies

Energy Value Units
SCF Done: -311.580781204 Eh
Zero-point correction 0.175852 Eh
Thermal correction to Energy 0.183979 Eh
Thermal correction to Enthalpy 0.184923 Eh
Thermal correction to Gibbs Free Energy 0.143380 Eh
Sum of electronic and zero-point Energies -311.404929 Eh
Sum of electronic and thermal Energies -311.396802 Eh
Sum of electronic and thermal Enthalpies -311.395858 Eh
Sum of electronic and thermal Free Energies -311.437401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 -0.5612 0.1188 0.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3787 -47.5730 -51.9974 0.3712 -0.2904 -0.5899

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