GENERAL INFO

Title: 000135251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69078
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: -617.669336448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9703 1.2017 -1.1665 2.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0069 -84.4531 -84.4404 -4.8665 7.4267 1.4818

JOB |

Energies

Energy Value Units
SCF Done: -617.669309547 Eh
Zero-point correction 0.271221 Eh
Thermal correction to Energy 0.286613 Eh
Thermal correction to Enthalpy 0.287557 Eh
Thermal correction to Gibbs Free Energy 0.227652 Eh
Sum of electronic and zero-point Energies -617.398088 Eh
Sum of electronic and thermal Energies -617.382696 Eh
Sum of electronic and thermal Enthalpies -617.381752 Eh
Sum of electronic and thermal Free Energies -617.441657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0944 -1.1595 0.9754 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9570 -83.4268 -84.4377 5.9577 -6.4679 0.8103

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