GENERAL INFO

Title: 000132926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68609
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: -726.141413271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6744 0.3205 -0.0982 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6667 -89.3405 -97.6520 11.1117 -1.3550 -1.3278

JOB |

Energies

Energy Value Units
SCF Done: -726.141443639 Eh
Zero-point correction 0.194855 Eh
Thermal correction to Energy 0.208498 Eh
Thermal correction to Enthalpy 0.209442 Eh
Thermal correction to Gibbs Free Energy 0.153387 Eh
Sum of electronic and zero-point Energies -725.946588 Eh
Sum of electronic and thermal Energies -725.932946 Eh
Sum of electronic and thermal Enthalpies -725.932001 Eh
Sum of electronic and thermal Free Energies -725.988057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6874 0.1201 0.0303 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7903 -90.3858 -97.8499 -10.5641 0.0407 0.0914

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