GENERAL INFO

Title: 000130891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 4
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: -804.874669782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 -1.6994 -0.3614 1.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3372 -96.4190 -104.3379 -2.9762 -0.2951 1.9125

JOB |

Energies

Energy Value Units
SCF Done: -804.874670408 Eh
Zero-point correction 0.263747 Eh
Thermal correction to Energy 0.281659 Eh
Thermal correction to Enthalpy 0.282604 Eh
Thermal correction to Gibbs Free Energy 0.215635 Eh
Sum of electronic and zero-point Energies -804.610923 Eh
Sum of electronic and thermal Energies -804.593011 Eh
Sum of electronic and thermal Enthalpies -804.592067 Eh
Sum of electronic and thermal Free Energies -804.659035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 1.7226 -0.2971 1.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5156 -96.5961 -104.4318 -2.9133 0.7205 -1.6914

Report data Creative Commons License
This HTML file Creative Commons License