GENERAL INFO

Title: 000078942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 7
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: -799.543368941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7299 0.4699 -3.6680 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4069 -90.1526 -83.7356 -8.5741 -1.1784 -0.2975

JOB |

Energies

Energy Value Units
SCF Done: -799.543282149 Eh
Zero-point correction 0.198082 Eh
Thermal correction to Energy 0.212982 Eh
Thermal correction to Enthalpy 0.213926 Eh
Thermal correction to Gibbs Free Energy 0.155707 Eh
Sum of electronic and zero-point Energies -799.345200 Eh
Sum of electronic and thermal Energies -799.330301 Eh
Sum of electronic and thermal Enthalpies -799.329356 Eh
Sum of electronic and thermal Free Energies -799.387575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 -0.0206 3.6936 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3871 -90.6071 -84.1359 8.1807 -0.5139 0.7868

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