GENERAL INFO

Title: 000165175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103934
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: -726.143235931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2160 5.5749 -0.0101 7.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6391 -89.5364 -94.4706 14.3468 -0.0430 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -726.143236764 Eh
Zero-point correction 0.194690 Eh
Thermal correction to Energy 0.207911 Eh
Thermal correction to Enthalpy 0.208855 Eh
Thermal correction to Gibbs Free Energy 0.155283 Eh
Sum of electronic and zero-point Energies -725.948547 Eh
Sum of electronic and thermal Energies -725.935326 Eh
Sum of electronic and thermal Enthalpies -725.934382 Eh
Sum of electronic and thermal Free Energies -725.987953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1376 5.6472 -0.0101 7.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4416 -90.1258 -94.4706 14.5678 -0.0442 0.0242

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