GENERAL INFO

Title: 000294852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185933
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: -799.533714489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5708 -6.1757 -2.5559 7.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9107 -76.6116 -82.3189 -4.3991 2.8830 0.1024

JOB |

Energies

Energy Value Units
SCF Done: -799.533657682 Eh
Zero-point correction 0.196292 Eh
Thermal correction to Energy 0.212472 Eh
Thermal correction to Enthalpy 0.213417 Eh
Thermal correction to Gibbs Free Energy 0.151303 Eh
Sum of electronic and zero-point Energies -799.337366 Eh
Sum of electronic and thermal Energies -799.321185 Eh
Sum of electronic and thermal Enthalpies -799.320241 Eh
Sum of electronic and thermal Free Energies -799.382355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4957 5.2675 -3.3636 7.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8509 -76.5297 -82.4606 -4.9721 -1.5725 -1.3361

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