GENERAL INFO

Title: 000240054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O3
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: -724.911151357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -4.8884 -0.0007 5.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6803 -95.9246 -95.8877 6.8723 0.0009 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -724.911150372 Eh
Zero-point correction 0.173523 Eh
Thermal correction to Energy 0.185471 Eh
Thermal correction to Enthalpy 0.186415 Eh
Thermal correction to Gibbs Free Energy 0.134562 Eh
Sum of electronic and zero-point Energies -724.737627 Eh
Sum of electronic and thermal Energies -724.725679 Eh
Sum of electronic and thermal Enthalpies -724.724735 Eh
Sum of electronic and thermal Free Energies -724.776588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2357 -4.8739 0.0007 5.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8603 -95.7752 -95.8876 -7.1586 -0.0002 -0.0068

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