GENERAL INFO

Title: 000231992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139522
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: -616.540363047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3545 0.7653 -0.4532 0.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1296 -81.6636 -85.4731 -1.2122 -1.7586 -0.6112

JOB |

Energies

Energy Value Units
SCF Done: -616.540360790 Eh
Zero-point correction 0.250389 Eh
Thermal correction to Energy 0.265237 Eh
Thermal correction to Enthalpy 0.266182 Eh
Thermal correction to Gibbs Free Energy 0.206341 Eh
Sum of electronic and zero-point Energies -616.289972 Eh
Sum of electronic and thermal Energies -616.275123 Eh
Sum of electronic and thermal Enthalpies -616.274179 Eh
Sum of electronic and thermal Free Energies -616.334020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 -0.7671 0.4533 0.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1649 -81.6085 -85.4940 1.1985 1.7315 -0.6148

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