GENERAL INFO

Title: 000140742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -349.546348665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1916 -53.1976 -56.4142 -0.0061 -0.0017 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -349.546376067 Eh
Zero-point correction 0.175776 Eh
Thermal correction to Energy 0.186160 Eh
Thermal correction to Enthalpy 0.187104 Eh
Thermal correction to Gibbs Free Energy 0.140541 Eh
Sum of electronic and zero-point Energies -349.370601 Eh
Sum of electronic and thermal Energies -349.360216 Eh
Sum of electronic and thermal Enthalpies -349.359272 Eh
Sum of electronic and thermal Free Energies -349.405835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0001 -0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1910 -53.2025 -56.4128 -0.0035 0.0011 0.0008

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