GENERAL INFO

Title: 000224163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131175
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: -649.073361564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7250 -3.5280 -1.2626 4.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4183 -80.5558 -70.5429 -16.7476 -0.2482 -1.3259

JOB |

Energies

Energy Value Units
SCF Done: -649.073351842 Eh
Zero-point correction 0.179597 Eh
Thermal correction to Energy 0.189718 Eh
Thermal correction to Enthalpy 0.190662 Eh
Thermal correction to Gibbs Free Energy 0.142501 Eh
Sum of electronic and zero-point Energies -648.893755 Eh
Sum of electronic and thermal Energies -648.883634 Eh
Sum of electronic and thermal Enthalpies -648.882690 Eh
Sum of electronic and thermal Free Energies -648.930851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4904 -3.5740 1.4219 4.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3236 -82.6034 -70.6743 16.8552 -0.9421 1.8946

Report data Creative Commons License
This HTML file Creative Commons License