GENERAL INFO

Title: 000138952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71656
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: -349.609633883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6228 -0.0003 0.0854 0.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1456 -50.7974 -53.0994 0.0026 -0.8553 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -349.609675074 Eh
Zero-point correction 0.183921 Eh
Thermal correction to Energy 0.191013 Eh
Thermal correction to Enthalpy 0.191957 Eh
Thermal correction to Gibbs Free Energy 0.153174 Eh
Sum of electronic and zero-point Energies -349.425754 Eh
Sum of electronic and thermal Energies -349.418662 Eh
Sum of electronic and thermal Enthalpies -349.417718 Eh
Sum of electronic and thermal Free Energies -349.456502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6170 0.0008 -0.1191 0.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1335 -50.7969 -53.2085 -0.0079 1.0908 0.0014

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