GENERAL INFO

Title: 000000050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5345
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: -760.293763399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7138 -0.0902 0.3969 3.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2306 -76.9496 -76.5697 15.3740 -0.6004 3.9945

JOB |

Energies

Energy Value Units
SCF Done: -760.293793554 Eh
Zero-point correction 0.169073 Eh
Thermal correction to Energy 0.183295 Eh
Thermal correction to Enthalpy 0.184239 Eh
Thermal correction to Gibbs Free Energy 0.126665 Eh
Sum of electronic and zero-point Energies -760.124721 Eh
Sum of electronic and thermal Energies -760.110499 Eh
Sum of electronic and thermal Enthalpies -760.109554 Eh
Sum of electronic and thermal Free Energies -760.167128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6904 0.2121 0.5435 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6069 -73.6292 -78.4342 14.2973 -4.1334 4.0800

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