GENERAL INFO

Title: 000136526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69535
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: -349.585553476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0009 0.1052 0.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1975 -53.2142 -55.1750 0.0001 0.0000 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -349.585562853 Eh
Zero-point correction 0.181645 Eh
Thermal correction to Energy 0.189872 Eh
Thermal correction to Enthalpy 0.190816 Eh
Thermal correction to Gibbs Free Energy 0.149391 Eh
Sum of electronic and zero-point Energies -349.403918 Eh
Sum of electronic and thermal Energies -349.395691 Eh
Sum of electronic and thermal Enthalpies -349.394747 Eh
Sum of electronic and thermal Free Energies -349.436172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0009 -0.1051 0.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1973 -53.2141 -55.1696 0.0000 0.0000 -0.0020

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