GENERAL INFO

Title: 000167222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103440
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: -760.292217085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 0.3770 -0.1521 0.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0765 -77.6427 -77.9267 -15.2386 -4.2338 2.9255

JOB |

Energies

Energy Value Units
SCF Done: -760.292212172 Eh
Zero-point correction 0.168506 Eh
Thermal correction to Energy 0.182968 Eh
Thermal correction to Enthalpy 0.183912 Eh
Thermal correction to Gibbs Free Energy 0.125846 Eh
Sum of electronic and zero-point Energies -760.123706 Eh
Sum of electronic and thermal Energies -760.109244 Eh
Sum of electronic and thermal Enthalpies -760.108300 Eh
Sum of electronic and thermal Free Energies -760.166367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2913 0.3171 0.2730 0.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4524 -74.6087 -79.6940 16.0930 1.3049 -1.9114

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