GENERAL INFO

Title: 000102526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.919899109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5550 -1.9859 -2.1279 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1375 -69.3589 -69.0428 -3.0863 -2.5100 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -573.919886614 Eh
Zero-point correction 0.171155 Eh
Thermal correction to Energy 0.182679 Eh
Thermal correction to Enthalpy 0.183624 Eh
Thermal correction to Gibbs Free Energy 0.132823 Eh
Sum of electronic and zero-point Energies -573.748731 Eh
Sum of electronic and thermal Energies -573.737207 Eh
Sum of electronic and thermal Enthalpies -573.736263 Eh
Sum of electronic and thermal Free Energies -573.787063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 2.8869 -0.0686 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7428 -70.0906 -68.4515 -4.0866 -0.5643 -0.1277

Report data Creative Commons License
This HTML file Creative Commons License