GENERAL INFO

Title: 000233832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.044501587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7190 0.6782 -0.3366 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8551 -92.4245 -71.3649 14.5652 -0.5760 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -649.044517791 Eh
Zero-point correction 0.175124 Eh
Thermal correction to Energy 0.187077 Eh
Thermal correction to Enthalpy 0.188021 Eh
Thermal correction to Gibbs Free Energy 0.137705 Eh
Sum of electronic and zero-point Energies -648.869394 Eh
Sum of electronic and thermal Energies -648.857441 Eh
Sum of electronic and thermal Enthalpies -648.856496 Eh
Sum of electronic and thermal Free Energies -648.906813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6832 0.9099 0.2851 4.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2683 -93.8035 -71.3127 -13.7546 -0.2797 -1.0974

Report data Creative Commons License
This HTML file Creative Commons License