GENERAL INFO

Title: 000275549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O8
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: -950.893480662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0013 -0.0010 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3899 -99.7390 -99.7333 -0.3556 -0.2762 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -950.893394965 Eh
Zero-point correction 0.212646 Eh
Thermal correction to Energy 0.230479 Eh
Thermal correction to Enthalpy 0.231423 Eh
Thermal correction to Gibbs Free Energy 0.164894 Eh
Sum of electronic and zero-point Energies -950.680749 Eh
Sum of electronic and thermal Energies -950.662916 Eh
Sum of electronic and thermal Enthalpies -950.661972 Eh
Sum of electronic and thermal Free Energies -950.728501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0005 0.0015 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3761 -99.7416 -99.7472 -0.0080 -0.0113 -0.0053

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