GENERAL INFO

Title: 000113867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -729.732052925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8195 -0.2853 -2.7792 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4668 -94.4479 -99.6264 1.9927 2.3001 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -729.732049338 Eh
Zero-point correction 0.258088 Eh
Thermal correction to Energy 0.275588 Eh
Thermal correction to Enthalpy 0.276533 Eh
Thermal correction to Gibbs Free Energy 0.211251 Eh
Sum of electronic and zero-point Energies -729.473961 Eh
Sum of electronic and thermal Energies -729.456461 Eh
Sum of electronic and thermal Enthalpies -729.455517 Eh
Sum of electronic and thermal Free Energies -729.520798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -0.1587 2.6839 3.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3837 -94.2458 -99.3537 -1.8896 -3.3023 -0.1699

Report data Creative Commons License
This HTML file Creative Commons License