GENERAL INFO

Title: 000195615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -728.437988509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0674 -0.0431 2.0368 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5988 -92.7330 -96.7535 5.5878 -2.1076 -1.2251

JOB |

Energies

Energy Value Units
SCF Done: -728.437964703 Eh
Zero-point correction 0.236312 Eh
Thermal correction to Energy 0.252263 Eh
Thermal correction to Enthalpy 0.253207 Eh
Thermal correction to Gibbs Free Energy 0.191495 Eh
Sum of electronic and zero-point Energies -728.201653 Eh
Sum of electronic and thermal Energies -728.185702 Eh
Sum of electronic and thermal Enthalpies -728.184758 Eh
Sum of electronic and thermal Free Energies -728.246470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1177 1.9303 -0.3355 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2796 -94.6648 -96.5061 -3.4398 1.3763 0.6640

Report data Creative Commons License
This HTML file Creative Commons License