GENERAL INFO

Title: 000006932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.437641093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5187 -2.9856 -0.6060 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1095 -70.4237 -82.2852 4.1042 -0.0014 2.7044

JOB |

Energies

Energy Value Units
SCF Done: -578.437626528 Eh
Zero-point correction 0.243970 Eh
Thermal correction to Energy 0.257872 Eh
Thermal correction to Enthalpy 0.258816 Eh
Thermal correction to Gibbs Free Energy 0.204979 Eh
Sum of electronic and zero-point Energies -578.193657 Eh
Sum of electronic and thermal Energies -578.179755 Eh
Sum of electronic and thermal Enthalpies -578.178810 Eh
Sum of electronic and thermal Free Energies -578.232647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 2.9900 -0.0109 3.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0962 -70.4145 -82.9368 -4.5290 0.0151 -0.0026

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