GENERAL INFO

Title: 000219724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O8
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: -990.017836250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0198 7.2071 7.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3555 -93.7283 -109.0214 -17.1249 0.0471 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -990.017830324 Eh
Zero-point correction 0.242630 Eh
Thermal correction to Energy 0.260574 Eh
Thermal correction to Enthalpy 0.261518 Eh
Thermal correction to Gibbs Free Energy 0.195448 Eh
Sum of electronic and zero-point Energies -989.775200 Eh
Sum of electronic and thermal Energies -989.757256 Eh
Sum of electronic and thermal Enthalpies -989.756312 Eh
Sum of electronic and thermal Free Energies -989.822382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 7.2071 7.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3769 -94.7063 -109.2990 -17.2574 -0.0006 0.0002

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