GENERAL INFO

Title: 000021030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.172762763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -0.3677 -0.0260 0.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5143 -64.6057 -71.7731 0.2722 -1.1173 -1.6251

JOB |

Energies

Energy Value Units
SCF Done: -428.172760005 Eh
Zero-point correction 0.236894 Eh
Thermal correction to Energy 0.248821 Eh
Thermal correction to Enthalpy 0.249765 Eh
Thermal correction to Gibbs Free Energy 0.198441 Eh
Sum of electronic and zero-point Energies -427.935866 Eh
Sum of electronic and thermal Energies -427.923939 Eh
Sum of electronic and thermal Enthalpies -427.922995 Eh
Sum of electronic and thermal Free Energies -427.974319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -0.3686 -0.0209 0.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5317 -64.7368 -71.7034 0.2377 -1.2100 -1.7291

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