GENERAL INFO

Title: 000008600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 7
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: -991.041156967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3724 0.0574 0.0007 7.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1525 -104.4709 -113.8920 -0.1483 0.0172 -2.8948

JOB |

Energies

Energy Value Units
SCF Done: -991.041180313 Eh
Zero-point correction 0.244740 Eh
Thermal correction to Energy 0.265259 Eh
Thermal correction to Enthalpy 0.266203 Eh
Thermal correction to Gibbs Free Energy 0.192579 Eh
Sum of electronic and zero-point Energies -990.796441 Eh
Sum of electronic and thermal Energies -990.775922 Eh
Sum of electronic and thermal Enthalpies -990.774978 Eh
Sum of electronic and thermal Free Energies -990.848601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3729 0.0037 -0.0014 7.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3696 -104.6942 -113.6675 0.0013 0.0010 -3.2322

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