GENERAL INFO

Title: 000196978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117253
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: -838.151600365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.2195 -0.0020 1.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5612 -106.1881 -105.3691 1.0171 -0.0004 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -838.151600527 Eh
Zero-point correction 0.183440 Eh
Thermal correction to Energy 0.197243 Eh
Thermal correction to Enthalpy 0.198187 Eh
Thermal correction to Gibbs Free Energy 0.142942 Eh
Sum of electronic and zero-point Energies -837.968161 Eh
Sum of electronic and thermal Energies -837.954358 Eh
Sum of electronic and thermal Enthalpies -837.953414 Eh
Sum of electronic and thermal Free Energies -838.008659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3908 -1.2139 -0.0020 1.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7708 -106.1444 -105.3691 1.2163 0.0003 -0.0048

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