GENERAL INFO

Title: 000231500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.589401690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2249 3.2719 -0.1161 4.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4873 -80.5375 -80.1655 -5.9152 -2.5385 5.0185

JOB |

Energies

Energy Value Units
SCF Done: -726.589410531 Eh
Zero-point correction 0.221342 Eh
Thermal correction to Energy 0.237674 Eh
Thermal correction to Enthalpy 0.238618 Eh
Thermal correction to Gibbs Free Energy 0.175038 Eh
Sum of electronic and zero-point Energies -726.368068 Eh
Sum of electronic and thermal Energies -726.351737 Eh
Sum of electronic and thermal Enthalpies -726.350793 Eh
Sum of electronic and thermal Free Energies -726.414372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 -4.1656 1.8788 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2217 -84.7622 -84.0469 2.5770 4.0940 5.0149

Report data Creative Commons License
This HTML file Creative Commons License