GENERAL INFO

Title: 000275228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O7
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: -799.511795647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 -1.1467 -1.1070 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2364 -76.1952 -91.5665 -4.4453 -6.0838 1.2173

JOB |

Energies

Energy Value Units
SCF Done: -799.511791521 Eh
Zero-point correction 0.196269 Eh
Thermal correction to Energy 0.212185 Eh
Thermal correction to Enthalpy 0.213130 Eh
Thermal correction to Gibbs Free Energy 0.151851 Eh
Sum of electronic and zero-point Energies -799.315523 Eh
Sum of electronic and thermal Energies -799.299606 Eh
Sum of electronic and thermal Enthalpies -799.298662 Eh
Sum of electronic and thermal Free Energies -799.359941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 -1.5545 0.5884 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5461 -85.8204 -79.6151 -6.2999 0.5372 -6.8128

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