GENERAL INFO

Title: 000002950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2223
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: -838.166016213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6750 0.3014 -0.0011 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9396 -114.0318 -105.3144 11.3719 -0.0005 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -838.166020743 Eh
Zero-point correction 0.183454 Eh
Thermal correction to Energy 0.196750 Eh
Thermal correction to Enthalpy 0.197695 Eh
Thermal correction to Gibbs Free Energy 0.143674 Eh
Sum of electronic and zero-point Energies -837.982566 Eh
Sum of electronic and thermal Energies -837.969270 Eh
Sum of electronic and thermal Enthalpies -837.968326 Eh
Sum of electronic and thermal Free Energies -838.022346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6715 0.3420 0.0011 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7807 -114.2336 -105.3144 -10.6413 -0.0005 -0.0062

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