GENERAL INFO

Title: 000094306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61839
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: -535.743595573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -3.8145 -0.5344 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1826 -64.2479 -63.1854 -11.0171 -2.8663 -0.8545

JOB |

Energies

Energy Value Units
SCF Done: -535.743580918 Eh
Zero-point correction 0.164431 Eh
Thermal correction to Energy 0.175160 Eh
Thermal correction to Enthalpy 0.176105 Eh
Thermal correction to Gibbs Free Energy 0.125645 Eh
Sum of electronic and zero-point Energies -535.579150 Eh
Sum of electronic and thermal Energies -535.568420 Eh
Sum of electronic and thermal Enthalpies -535.567476 Eh
Sum of electronic and thermal Free Energies -535.617936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2093 -3.7998 0.6585 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8483 -64.9281 -62.9893 10.2608 -3.5995 0.5790

Report data Creative Commons License
This HTML file Creative Commons License