GENERAL INFO

Title: 000062767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44168
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: -726.140239430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7785 4.2185 -0.0008 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1154 -93.5940 -94.5246 -19.5951 0.0025 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -726.140235031 Eh
Zero-point correction 0.194947 Eh
Thermal correction to Energy 0.208128 Eh
Thermal correction to Enthalpy 0.209072 Eh
Thermal correction to Gibbs Free Energy 0.155716 Eh
Sum of electronic and zero-point Energies -725.945288 Eh
Sum of electronic and thermal Energies -725.932107 Eh
Sum of electronic and thermal Enthalpies -725.931163 Eh
Sum of electronic and thermal Free Energies -725.984519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -4.2652 0.0008 4.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1919 -96.3189 -94.5245 18.6513 -0.0023 0.0025

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