GENERAL INFO

Title: 000016636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.642831284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6945 -0.7608 1.2955 3.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0540 -92.2007 -84.8333 -7.8282 3.2925 0.7288

JOB |

Energies

Energy Value Units
SCF Done: -691.642828766 Eh
Zero-point correction 0.255402 Eh
Thermal correction to Energy 0.269586 Eh
Thermal correction to Enthalpy 0.270530 Eh
Thermal correction to Gibbs Free Energy 0.213494 Eh
Sum of electronic and zero-point Energies -691.387427 Eh
Sum of electronic and thermal Energies -691.373243 Eh
Sum of electronic and thermal Enthalpies -691.372299 Eh
Sum of electronic and thermal Free Energies -691.429334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8055 0.6337 -1.1141 3.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9648 -91.7822 -84.2577 7.5883 -2.6372 0.3861

Report data Creative Commons License
This HTML file Creative Commons License