GENERAL INFO

Title: 000080584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50549
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: -617.689597769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7540 0.4075 0.2292 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2073 -78.7690 -86.7077 0.9590 4.7912 -1.2628

JOB |

Energies

Energy Value Units
SCF Done: -617.689594120 Eh
Zero-point correction 0.273352 Eh
Thermal correction to Energy 0.288647 Eh
Thermal correction to Enthalpy 0.289591 Eh
Thermal correction to Gibbs Free Energy 0.228677 Eh
Sum of electronic and zero-point Energies -617.416242 Eh
Sum of electronic and thermal Energies -617.400947 Eh
Sum of electronic and thermal Enthalpies -617.400003 Eh
Sum of electronic and thermal Free Energies -617.460918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 0.4466 -0.1980 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3211 -78.7436 -86.9712 -0.8581 4.5403 1.2082

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