GENERAL INFO

Title: 000112461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.659070758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1022 -1.1775 2.0622 2.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7673 -78.6438 -89.9232 0.5784 -7.0350 5.8647

JOB |

Energies

Energy Value Units
SCF Done: -617.659073806 Eh
Zero-point correction 0.268112 Eh
Thermal correction to Energy 0.285297 Eh
Thermal correction to Enthalpy 0.286241 Eh
Thermal correction to Gibbs Free Energy 0.220661 Eh
Sum of electronic and zero-point Energies -617.390962 Eh
Sum of electronic and thermal Energies -617.373777 Eh
Sum of electronic and thermal Enthalpies -617.372833 Eh
Sum of electronic and thermal Free Energies -617.438413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1630 -1.1475 -2.0756 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9893 -78.2903 -90.7807 0.1656 -6.8237 -5.1447

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