GENERAL INFO

Title: 000114445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94130
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: -839.784389852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0124 0.6302 0.0034 0.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1894 -81.1502 -109.6956 -0.1901 18.8354 0.2735

JOB |

Energies

Energy Value Units
SCF Done: -839.784387517 Eh
Zero-point correction 0.233522 Eh
Thermal correction to Energy 0.250119 Eh
Thermal correction to Enthalpy 0.251064 Eh
Thermal correction to Gibbs Free Energy 0.185349 Eh
Sum of electronic and zero-point Energies -839.550866 Eh
Sum of electronic and thermal Energies -839.534268 Eh
Sum of electronic and thermal Enthalpies -839.533324 Eh
Sum of electronic and thermal Free Energies -839.599039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.6302 -0.0044 0.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9801 -81.1747 -109.9075 0.0302 18.6985 -0.0365

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