GENERAL INFO

Title: 000006293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 4
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: -838.182348372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9577 1.3654 -0.0027 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5504 -107.9978 -105.1616 -4.1703 0.0057 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -838.182356228 Eh
Zero-point correction 0.184102 Eh
Thermal correction to Energy 0.197269 Eh
Thermal correction to Enthalpy 0.198214 Eh
Thermal correction to Gibbs Free Energy 0.144704 Eh
Sum of electronic and zero-point Energies -837.998254 Eh
Sum of electronic and thermal Energies -837.985087 Eh
Sum of electronic and thermal Enthalpies -837.984143 Eh
Sum of electronic and thermal Free Energies -838.037653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9197 -1.4185 0.0033 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5223 -107.8544 -105.1623 4.7817 -0.0094 -0.0169

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