GENERAL INFO

Title: 000076244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3
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: -535.819213940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 -2.7697 -1.2754 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2655 -55.1468 -70.2903 7.0740 -3.7941 -1.7150

JOB |

Energies

Energy Value Units
SCF Done: -535.819215844 Eh
Zero-point correction 0.164168 Eh
Thermal correction to Energy 0.175835 Eh
Thermal correction to Enthalpy 0.176779 Eh
Thermal correction to Gibbs Free Energy 0.125039 Eh
Sum of electronic and zero-point Energies -535.655048 Eh
Sum of electronic and thermal Energies -535.643381 Eh
Sum of electronic and thermal Enthalpies -535.642437 Eh
Sum of electronic and thermal Free Energies -535.694177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5645 -2.7579 -1.2499 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9288 -55.8510 -70.2985 6.7987 -3.7241 -1.8654

Report data Creative Commons License
This HTML file Creative Commons License