GENERAL INFO

Title: 000089709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57872
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: -425.774403866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 0.2737 0.0534 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1888 -57.9780 -69.6256 0.7944 -0.1259 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -425.774413658 Eh
Zero-point correction 0.192021 Eh
Thermal correction to Energy 0.202252 Eh
Thermal correction to Enthalpy 0.203196 Eh
Thermal correction to Gibbs Free Energy 0.156036 Eh
Sum of electronic and zero-point Energies -425.582392 Eh
Sum of electronic and thermal Energies -425.572161 Eh
Sum of electronic and thermal Enthalpies -425.571217 Eh
Sum of electronic and thermal Free Energies -425.618378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0750 -0.2759 0.0534 0.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2221 -57.9247 -69.6253 0.7767 0.1357 -0.0244

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