GENERAL INFO

Title: 000136324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69717
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: -311.581762000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7891 -0.1752 0.0675 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1775 -48.2509 -50.1759 -0.2347 -0.6662 1.0606

JOB |

Energies

Energy Value Units
SCF Done: -311.581749766 Eh
Zero-point correction 0.178085 Eh
Thermal correction to Energy 0.184797 Eh
Thermal correction to Enthalpy 0.185741 Eh
Thermal correction to Gibbs Free Energy 0.147549 Eh
Sum of electronic and zero-point Energies -311.403665 Eh
Sum of electronic and thermal Energies -311.396953 Eh
Sum of electronic and thermal Enthalpies -311.396009 Eh
Sum of electronic and thermal Free Energies -311.434201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7921 0.1645 0.0587 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2042 -48.1823 -50.2605 -0.2531 0.6498 -1.0023

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