GENERAL INFO

Title: 000137827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70695
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: -349.604960783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0011 0.0018 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0008 -54.3108 -54.3162 0.0000 -0.0002 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -349.604882699 Eh
Zero-point correction 0.185450 Eh
Thermal correction to Energy 0.191934 Eh
Thermal correction to Enthalpy 0.192878 Eh
Thermal correction to Gibbs Free Energy 0.155195 Eh
Sum of electronic and zero-point Energies -349.419433 Eh
Sum of electronic and thermal Energies -349.412949 Eh
Sum of electronic and thermal Enthalpies -349.412005 Eh
Sum of electronic and thermal Free Energies -349.449688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 0.0010 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0018 -54.3087 -54.3189 0.0000 0.0000 -0.0006

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