GENERAL INFO

Title: 000020143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15047
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: -426.980791481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7164 0.0000 0.1880 0.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7831 -62.5893 -69.6394 0.0000 1.4277 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -426.980789394 Eh
Zero-point correction 0.216440 Eh
Thermal correction to Energy 0.226477 Eh
Thermal correction to Enthalpy 0.227421 Eh
Thermal correction to Gibbs Free Energy 0.181549 Eh
Sum of electronic and zero-point Energies -426.764349 Eh
Sum of electronic and thermal Energies -426.754313 Eh
Sum of electronic and thermal Enthalpies -426.753369 Eh
Sum of electronic and thermal Free Energies -426.799240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 0.0000 -0.1937 0.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9624 -62.5894 -69.6072 0.0000 1.4776 -0.0001

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