GENERAL INFO

Title: 000000157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -760.307530180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 -0.0817 0.8299 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7763 -73.4476 -75.1750 -4.7320 8.3087 -3.8302

JOB |

Energies

Energy Value Units
SCF Done: -760.307581178 Eh
Zero-point correction 0.168664 Eh
Thermal correction to Energy 0.182850 Eh
Thermal correction to Enthalpy 0.183795 Eh
Thermal correction to Gibbs Free Energy 0.127109 Eh
Sum of electronic and zero-point Energies -760.138918 Eh
Sum of electronic and thermal Energies -760.124731 Eh
Sum of electronic and thermal Enthalpies -760.123787 Eh
Sum of electronic and thermal Free Energies -760.180473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5919 -0.0377 0.7279 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6189 -73.9304 -75.3711 -4.4563 9.3037 -3.8497

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