GENERAL INFO

Title: 000152867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94576
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: -760.295606938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1848 -0.4945 -1.1814 4.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6617 -77.1845 -70.1791 3.6949 -13.7878 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -760.295631511 Eh
Zero-point correction 0.168109 Eh
Thermal correction to Energy 0.182574 Eh
Thermal correction to Enthalpy 0.183519 Eh
Thermal correction to Gibbs Free Energy 0.126151 Eh
Sum of electronic and zero-point Energies -760.127523 Eh
Sum of electronic and thermal Energies -760.113057 Eh
Sum of electronic and thermal Enthalpies -760.112113 Eh
Sum of electronic and thermal Free Energies -760.169480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2126 1.0940 0.4588 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0399 -74.0849 -73.9708 6.6792 13.1103 3.1766

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