GENERAL INFO

Title: 000136842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.978118564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8574 0.0000 0.0038 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0934 -62.0455 -69.6120 0.0000 1.9203 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -426.978119538 Eh
Zero-point correction 0.218871 Eh
Thermal correction to Energy 0.227969 Eh
Thermal correction to Enthalpy 0.228913 Eh
Thermal correction to Gibbs Free Energy 0.185027 Eh
Sum of electronic and zero-point Energies -426.759249 Eh
Sum of electronic and thermal Energies -426.750150 Eh
Sum of electronic and thermal Enthalpies -426.749206 Eh
Sum of electronic and thermal Free Energies -426.793093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8574 0.0000 -0.0062 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2782 -62.0455 -69.6230 0.0000 -1.9083 0.0001

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