GENERAL INFO

Title: 000079628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51199
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: -837.442305508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -0.0142 -0.0253 0.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9407 -107.1700 -89.4938 10.8402 -2.1777 5.4047

JOB |

Energies

Energy Value Units
SCF Done: -837.442284263 Eh
Zero-point correction 0.189849 Eh
Thermal correction to Energy 0.204518 Eh
Thermal correction to Enthalpy 0.205462 Eh
Thermal correction to Gibbs Free Energy 0.147132 Eh
Sum of electronic and zero-point Energies -837.252436 Eh
Sum of electronic and thermal Energies -837.237766 Eh
Sum of electronic and thermal Enthalpies -837.236822 Eh
Sum of electronic and thermal Free Energies -837.295152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 0.0038 0.0281 0.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1749 -106.4955 -87.9351 -14.7443 -2.3171 -0.7040

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