GENERAL INFO

Title: 000005004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 6
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: -988.479250681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6840 2.3719 -0.0046 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3526 -117.1142 -115.8923 -17.3008 -0.0146 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -988.479261614 Eh
Zero-point correction 0.190157 Eh
Thermal correction to Energy 0.205280 Eh
Thermal correction to Enthalpy 0.206224 Eh
Thermal correction to Gibbs Free Energy 0.148671 Eh
Sum of electronic and zero-point Energies -988.289105 Eh
Sum of electronic and thermal Energies -988.273981 Eh
Sum of electronic and thermal Enthalpies -988.273037 Eh
Sum of electronic and thermal Free Energies -988.330590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6325 2.4288 0.0051 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9960 -116.5523 -115.8928 17.6545 -0.0105 0.0223

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