GENERAL INFO

Title: 000010221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7775
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: -648.818543166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8055 5.8274 0.3316 6.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2641 -84.1099 -81.8337 15.4900 0.6906 -0.4731

JOB |

Energies

Energy Value Units
SCF Done: -648.818535178 Eh
Zero-point correction 0.160876 Eh
Thermal correction to Energy 0.172530 Eh
Thermal correction to Enthalpy 0.173474 Eh
Thermal correction to Gibbs Free Energy 0.123249 Eh
Sum of electronic and zero-point Energies -648.657659 Eh
Sum of electronic and thermal Energies -648.646005 Eh
Sum of electronic and thermal Enthalpies -648.645061 Eh
Sum of electronic and thermal Free Energies -648.695287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5070 -5.9709 -0.0035 6.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3166 -86.0219 -81.7921 14.4091 -0.0523 -0.0177

Report data Creative Commons License
This HTML file Creative Commons License