GENERAL INFO

Title: 000095731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -989.660109361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5072 -0.0006 -0.0121 10.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3960 -103.2611 -120.6785 -0.0056 -0.2635 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -989.660109371 Eh
Zero-point correction 0.213882 Eh
Thermal correction to Energy 0.229940 Eh
Thermal correction to Enthalpy 0.230884 Eh
Thermal correction to Gibbs Free Energy 0.171904 Eh
Sum of electronic and zero-point Energies -989.446227 Eh
Sum of electronic and thermal Energies -989.430170 Eh
Sum of electronic and thermal Enthalpies -989.429225 Eh
Sum of electronic and thermal Free Energies -989.488206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5072 -0.0016 0.0123 10.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0552 -103.2611 -120.6790 -0.0063 0.0319 -0.0024

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