GENERAL INFO

Title: 000003610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1836
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: -617.707677874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -0.5203 -0.4276 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8255 -85.4022 -86.3468 4.8895 -5.2250 -2.6424

JOB |

Energies

Energy Value Units
SCF Done: -617.707689668 Eh
Zero-point correction 0.272794 Eh
Thermal correction to Energy 0.288209 Eh
Thermal correction to Enthalpy 0.289154 Eh
Thermal correction to Gibbs Free Energy 0.229238 Eh
Sum of electronic and zero-point Energies -617.434896 Eh
Sum of electronic and thermal Energies -617.419480 Eh
Sum of electronic and thermal Enthalpies -617.418536 Eh
Sum of electronic and thermal Free Energies -617.478452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 0.3753 0.5540 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6818 -84.0473 -87.6431 -6.2483 3.6214 -2.0037

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