GENERAL INFO

Title: 000177858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -839.776564442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6424 -0.5121 -0.2017 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7230 -87.1835 -99.4049 4.8271 4.6832 -3.9003

JOB |

Energies

Energy Value Units
SCF Done: -839.776567948 Eh
Zero-point correction 0.230306 Eh
Thermal correction to Energy 0.248749 Eh
Thermal correction to Enthalpy 0.249693 Eh
Thermal correction to Gibbs Free Energy 0.179964 Eh
Sum of electronic and zero-point Energies -839.546262 Eh
Sum of electronic and thermal Energies -839.527819 Eh
Sum of electronic and thermal Enthalpies -839.526875 Eh
Sum of electronic and thermal Free Energies -839.596604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6494 0.4239 -0.2713 3.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3096 -87.7726 -98.8425 4.5791 -5.2455 4.2924

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