GENERAL INFO

Title: 000142083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76648
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: -426.892499016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7470 -0.0023 -0.4873 0.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4090 -64.5042 -68.9883 0.0054 1.1008 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -426.892440142 Eh
Zero-point correction 0.216836 Eh
Thermal correction to Energy 0.225960 Eh
Thermal correction to Enthalpy 0.226904 Eh
Thermal correction to Gibbs Free Energy 0.183170 Eh
Sum of electronic and zero-point Energies -426.675604 Eh
Sum of electronic and thermal Energies -426.666480 Eh
Sum of electronic and thermal Enthalpies -426.665536 Eh
Sum of electronic and thermal Free Energies -426.709270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 0.0002 -0.3903 0.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2635 -64.5036 -69.1916 0.0001 0.3557 0.0036

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