GENERAL INFO

Title: 000142213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76563
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: -349.560090663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 0.0001 -0.2037 0.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9403 -53.5734 -52.8651 0.0011 -1.7111 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -349.560083130 Eh
Zero-point correction 0.183168 Eh
Thermal correction to Energy 0.190370 Eh
Thermal correction to Enthalpy 0.191314 Eh
Thermal correction to Gibbs Free Energy 0.152072 Eh
Sum of electronic and zero-point Energies -349.376915 Eh
Sum of electronic and thermal Energies -349.369713 Eh
Sum of electronic and thermal Enthalpies -349.368769 Eh
Sum of electronic and thermal Free Energies -349.408011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 0.0000 0.2035 0.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9849 -53.5735 -52.8178 -0.0001 -1.6834 0.0000

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