GENERAL INFO

Title: 000117649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89402
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: -617.713092819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0233 1.5931 -0.9470 2.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7194 -87.6950 -85.3463 -0.8468 -1.4213 2.0607

JOB |

Energies

Energy Value Units
SCF Done: -617.713075657 Eh
Zero-point correction 0.272455 Eh
Thermal correction to Energy 0.287638 Eh
Thermal correction to Enthalpy 0.288583 Eh
Thermal correction to Gibbs Free Energy 0.231390 Eh
Sum of electronic and zero-point Energies -617.440621 Eh
Sum of electronic and thermal Energies -617.425437 Eh
Sum of electronic and thermal Enthalpies -617.424493 Eh
Sum of electronic and thermal Free Energies -617.481686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8700 1.7312 1.0165 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4575 -87.4358 -85.2316 -0.2529 -1.9180 -1.8607

Report data Creative Commons License
This HTML file Creative Commons License