GENERAL INFO

Title: 000153150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -837.409118320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1372 7.2242 1.7561 8.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0588 -95.2814 -92.8850 -1.9155 -0.6096 -0.2946

JOB |

Energies

Energy Value Units
SCF Done: -837.409098069 Eh
Zero-point correction 0.186995 Eh
Thermal correction to Energy 0.202349 Eh
Thermal correction to Enthalpy 0.203293 Eh
Thermal correction to Gibbs Free Energy 0.143032 Eh
Sum of electronic and zero-point Energies -837.222103 Eh
Sum of electronic and thermal Energies -837.206749 Eh
Sum of electronic and thermal Enthalpies -837.205805 Eh
Sum of electronic and thermal Free Energies -837.266066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4822 7.2794 -0.0042 8.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9982 -93.9742 -92.8759 1.9946 -0.0510 0.0527

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