GENERAL INFO

Title: 000228649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142218
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: -616.527857338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8661 -1.1911 -1.2395 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5556 -83.4968 -84.0256 0.0096 1.2900 -1.6421

JOB |

Energies

Energy Value Units
SCF Done: -616.527857528 Eh
Zero-point correction 0.250871 Eh
Thermal correction to Energy 0.265493 Eh
Thermal correction to Enthalpy 0.266437 Eh
Thermal correction to Gibbs Free Energy 0.206616 Eh
Sum of electronic and zero-point Energies -616.276987 Eh
Sum of electronic and thermal Energies -616.262365 Eh
Sum of electronic and thermal Enthalpies -616.261421 Eh
Sum of electronic and thermal Free Energies -616.321242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 -1.7151 -0.2524 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9911 -85.1077 -82.3116 0.5993 0.7695 -0.7710

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