GENERAL INFO

Title: 000130428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.118838609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2869 2.1033 1.0766 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3711 -81.7275 -97.2871 -3.4562 3.5244 -5.9625

JOB |

Energies

Energy Value Units
SCF Done: -726.118863291 Eh
Zero-point correction 0.195123 Eh
Thermal correction to Energy 0.208151 Eh
Thermal correction to Enthalpy 0.209095 Eh
Thermal correction to Gibbs Free Energy 0.154626 Eh
Sum of electronic and zero-point Energies -725.923740 Eh
Sum of electronic and thermal Energies -725.910712 Eh
Sum of electronic and thermal Enthalpies -725.909768 Eh
Sum of electronic and thermal Free Energies -725.964237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3327 2.1461 -0.9742 2.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1736 -82.3522 -96.6766 3.4941 3.7502 6.5664

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