GENERAL INFO

Title: 000185816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -648.811165504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 1.0920 -1.7280 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3577 -89.0462 -81.6931 -7.3574 -4.0381 5.4524

JOB |

Energies

Energy Value Units
SCF Done: -648.811182374 Eh
Zero-point correction 0.161238 Eh
Thermal correction to Energy 0.172805 Eh
Thermal correction to Enthalpy 0.173749 Eh
Thermal correction to Gibbs Free Energy 0.123397 Eh
Sum of electronic and zero-point Energies -648.649945 Eh
Sum of electronic and thermal Energies -648.638377 Eh
Sum of electronic and thermal Enthalpies -648.637433 Eh
Sum of electronic and thermal Free Energies -648.687786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3560 -1.1966 1.3728 2.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3253 -92.6436 -79.3264 3.0700 5.9080 1.4813

Report data Creative Commons License
This HTML file Creative Commons License