GENERAL INFO

Title: 000138272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -425.771079871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8834 0.0000 0.1123 0.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8811 -60.9211 -68.4670 -0.0001 1.3099 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -425.771085424 Eh
Zero-point correction 0.197293 Eh
Thermal correction to Energy 0.205131 Eh
Thermal correction to Enthalpy 0.206076 Eh
Thermal correction to Gibbs Free Energy 0.164899 Eh
Sum of electronic and zero-point Energies -425.573793 Eh
Sum of electronic and thermal Energies -425.565954 Eh
Sum of electronic and thermal Enthalpies -425.565010 Eh
Sum of electronic and thermal Free Energies -425.606186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8817 0.0000 -0.1249 0.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9788 -60.9211 -68.5056 0.0000 1.2195 0.0000

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