GENERAL INFO

Title: 000298125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O7
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: -1027.91242837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7771 4.6139 1.0015 6.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4496 -104.3608 -125.7179 -9.4467 7.7337 -9.2454

JOB |

Energies

Energy Value Units
SCF Done: -1027.91238765 Eh
Zero-point correction 0.226778 Eh
Thermal correction to Energy 0.247970 Eh
Thermal correction to Enthalpy 0.248915 Eh
Thermal correction to Gibbs Free Energy 0.173356 Eh
Sum of electronic and zero-point Energies -1027.685609 Eh
Sum of electronic and thermal Energies -1027.664417 Eh
Sum of electronic and thermal Enthalpies -1027.663473 Eh
Sum of electronic and thermal Free Energies -1027.739031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 -5.9227 0.9693 6.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5121 -114.4888 -124.1107 -6.0095 -13.0327 4.5181

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