GENERAL INFO

Title: 000231993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.707746228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3704 -0.1058 -1.2379 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0507 -70.9832 -89.7577 1.1644 2.2671 0.8490

JOB |

Energies

Energy Value Units
SCF Done: -617.707739243 Eh
Zero-point correction 0.272610 Eh
Thermal correction to Energy 0.288119 Eh
Thermal correction to Enthalpy 0.289063 Eh
Thermal correction to Gibbs Free Energy 0.228357 Eh
Sum of electronic and zero-point Energies -617.435129 Eh
Sum of electronic and thermal Energies -617.419621 Eh
Sum of electronic and thermal Enthalpies -617.418677 Eh
Sum of electronic and thermal Free Energies -617.479382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3657 -0.2870 1.2217 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2801 -71.0693 -89.6886 -1.9137 2.3068 1.2315

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