GENERAL INFO

Title: 000033045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22073
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: -428.172667381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.7402 -0.0569 0.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5940 -64.5225 -71.5498 -0.0001 0.0011 1.7516

JOB |

Energies

Energy Value Units
SCF Done: -428.172666859 Eh
Zero-point correction 0.236797 Eh
Thermal correction to Energy 0.247991 Eh
Thermal correction to Enthalpy 0.248935 Eh
Thermal correction to Gibbs Free Energy 0.200190 Eh
Sum of electronic and zero-point Energies -427.935870 Eh
Sum of electronic and thermal Energies -427.924676 Eh
Sum of electronic and thermal Enthalpies -427.923732 Eh
Sum of electronic and thermal Free Energies -427.972477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7401 -0.0580 0.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5940 -64.6894 -71.5409 0.0002 0.0002 1.7785

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