GENERAL INFO

Title: 000226562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O6
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: -801.778321209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7012 0.5343 0.5467 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8339 -78.0370 -96.1693 -0.8116 -6.6578 2.3357

JOB |

Energies

Energy Value Units
SCF Done: -801.778320805 Eh
Zero-point correction 0.226703 Eh
Thermal correction to Energy 0.243603 Eh
Thermal correction to Enthalpy 0.244547 Eh
Thermal correction to Gibbs Free Energy 0.178407 Eh
Sum of electronic and zero-point Energies -801.551618 Eh
Sum of electronic and thermal Energies -801.534718 Eh
Sum of electronic and thermal Enthalpies -801.533773 Eh
Sum of electronic and thermal Free Energies -801.599914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7145 0.5062 0.5315 1.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6805 -78.0195 -96.2618 -1.1002 -6.6748 2.2978

Report data Creative Commons License
This HTML file Creative Commons License