GENERAL INFO

Title: 000112032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88244
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: -617.692436691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 -1.9033 0.3954 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3503 -87.3288 -84.7114 8.7504 -0.6007 1.1055

JOB |

Energies

Energy Value Units
SCF Done: -617.692409098 Eh
Zero-point correction 0.274976 Eh
Thermal correction to Energy 0.288910 Eh
Thermal correction to Enthalpy 0.289854 Eh
Thermal correction to Gibbs Free Energy 0.231210 Eh
Sum of electronic and zero-point Energies -617.417433 Eh
Sum of electronic and thermal Energies -617.403500 Eh
Sum of electronic and thermal Enthalpies -617.402555 Eh
Sum of electronic and thermal Free Energies -617.461199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 1.9268 -0.3523 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2190 -87.6796 -84.6640 -8.7630 0.3897 1.0743

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