GENERAL INFO

Title: 000251819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.460780415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 1.3214 0.7411 1.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1889 -79.9552 -84.4052 -2.4752 3.7493 3.3643

JOB |

Energies

Energy Value Units
SCF Done: -689.460760246 Eh
Zero-point correction 0.220929 Eh
Thermal correction to Energy 0.237205 Eh
Thermal correction to Enthalpy 0.238149 Eh
Thermal correction to Gibbs Free Energy 0.175046 Eh
Sum of electronic and zero-point Energies -689.239831 Eh
Sum of electronic and thermal Energies -689.223555 Eh
Sum of electronic and thermal Enthalpies -689.222611 Eh
Sum of electronic and thermal Free Energies -689.285714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 1.5307 -0.4057 1.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5054 -78.9822 -85.9297 0.2338 2.4375 -2.6775

Report data Creative Commons License
This HTML file Creative Commons License