GENERAL INFO

Title: 000149758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82917
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: -726.143124064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6471 -3.2543 0.0001 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9825 -90.2067 -94.4244 20.3706 -0.0025 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -726.143104948 Eh
Zero-point correction 0.194334 Eh
Thermal correction to Energy 0.207086 Eh
Thermal correction to Enthalpy 0.208030 Eh
Thermal correction to Gibbs Free Energy 0.155277 Eh
Sum of electronic and zero-point Energies -725.948771 Eh
Sum of electronic and thermal Energies -725.936019 Eh
Sum of electronic and thermal Enthalpies -725.935075 Eh
Sum of electronic and thermal Free Energies -725.987828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 3.3247 -0.0001 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2257 -90.8898 -94.4245 -20.2891 0.0022 0.0000

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