GENERAL INFO

Title: 000227552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O6
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: -839.727622641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.5671 -0.0008 0.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0049 -76.9305 -99.4654 0.0045 1.2860 -0.1022

JOB |

Energies

Energy Value Units
SCF Done: -839.727641529 Eh
Zero-point correction 0.231121 Eh
Thermal correction to Energy 0.248995 Eh
Thermal correction to Enthalpy 0.249940 Eh
Thermal correction to Gibbs Free Energy 0.181149 Eh
Sum of electronic and zero-point Energies -839.496520 Eh
Sum of electronic and thermal Energies -839.478646 Eh
Sum of electronic and thermal Enthalpies -839.477702 Eh
Sum of electronic and thermal Free Energies -839.546493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.5670 0.0017 0.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9460 -76.9695 -98.5261 -0.0018 -4.2564 0.0082

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