GENERAL INFO

Title: 000020832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14765
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: -428.175280725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1602 0.3866 0.0619 0.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6859 -63.7238 -71.7169 -0.5310 0.1732 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -428.175278447 Eh
Zero-point correction 0.235948 Eh
Thermal correction to Energy 0.248318 Eh
Thermal correction to Enthalpy 0.249263 Eh
Thermal correction to Gibbs Free Energy 0.196712 Eh
Sum of electronic and zero-point Energies -427.939331 Eh
Sum of electronic and thermal Energies -427.926960 Eh
Sum of electronic and thermal Enthalpies -427.926016 Eh
Sum of electronic and thermal Free Energies -427.978567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 0.3880 0.0627 0.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7223 -63.7250 -71.7164 -0.5074 0.1811 0.0041

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