GENERAL INFO

Title: 000241373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.528870393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1886 0.1005 0.0069 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6879 -79.5831 -86.5444 -2.6931 -0.0287 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -616.528842575 Eh
Zero-point correction 0.249160 Eh
Thermal correction to Energy 0.263713 Eh
Thermal correction to Enthalpy 0.264657 Eh
Thermal correction to Gibbs Free Energy 0.208322 Eh
Sum of electronic and zero-point Energies -616.279683 Eh
Sum of electronic and thermal Energies -616.265130 Eh
Sum of electronic and thermal Enthalpies -616.264185 Eh
Sum of electronic and thermal Free Energies -616.320521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1788 0.2961 -0.0010 4.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0296 -79.8794 -86.5441 3.4955 -0.0038 0.0017

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