GENERAL INFO

Title: 000157948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94788
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: -648.807280727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3802 1.2407 -0.2921 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8687 -94.4586 -81.9848 -0.3321 -0.8360 1.9233

JOB |

Energies

Energy Value Units
SCF Done: -648.807275288 Eh
Zero-point correction 0.160820 Eh
Thermal correction to Energy 0.172516 Eh
Thermal correction to Enthalpy 0.173460 Eh
Thermal correction to Gibbs Free Energy 0.122595 Eh
Sum of electronic and zero-point Energies -648.646455 Eh
Sum of electronic and thermal Energies -648.634759 Eh
Sum of electronic and thermal Enthalpies -648.633815 Eh
Sum of electronic and thermal Free Energies -648.684680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2792 1.5161 0.0098 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8094 -94.4962 -81.7257 -2.5535 -0.0236 -0.0140

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