GENERAL INFO

Title: 000079929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.294877696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7851 0.0073 -1.4777 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4252 -68.0938 -75.9231 0.0032 -7.7712 -0.0475

JOB |

Energies

Energy Value Units
SCF Done: -503.294878917 Eh
Zero-point correction 0.241452 Eh
Thermal correction to Energy 0.253443 Eh
Thermal correction to Enthalpy 0.254387 Eh
Thermal correction to Gibbs Free Energy 0.201765 Eh
Sum of electronic and zero-point Energies -503.053427 Eh
Sum of electronic and thermal Energies -503.041436 Eh
Sum of electronic and thermal Enthalpies -503.040492 Eh
Sum of electronic and thermal Free Energies -503.093114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7869 -0.0440 1.4761 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8196 -68.0963 -75.9541 -0.1833 7.3637 0.1467

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