GENERAL INFO

Title: 000282455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.689335591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5970 0.3573 -0.0579 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6833 -71.2663 -87.1495 -10.7426 -6.2502 3.5723

JOB |

Energies

Energy Value Units
SCF Done: -617.689328633 Eh
Zero-point correction 0.272864 Eh
Thermal correction to Energy 0.288689 Eh
Thermal correction to Enthalpy 0.289634 Eh
Thermal correction to Gibbs Free Energy 0.228288 Eh
Sum of electronic and zero-point Energies -617.416464 Eh
Sum of electronic and thermal Energies -617.400639 Eh
Sum of electronic and thermal Enthalpies -617.399695 Eh
Sum of electronic and thermal Free Energies -617.461040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6170 -0.1481 -0.0720 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5164 -69.2740 -87.6099 -8.9251 5.2955 -2.8329

Report data Creative Commons License
This HTML file Creative Commons License