GENERAL INFO

Title: 000134815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70292
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: -760.295368394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4560 3.0996 1.4906 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9063 -70.1643 -76.0326 4.5216 -6.7910 0.1808

JOB |

Energies

Energy Value Units
SCF Done: -760.295371801 Eh
Zero-point correction 0.168369 Eh
Thermal correction to Energy 0.182723 Eh
Thermal correction to Enthalpy 0.183667 Eh
Thermal correction to Gibbs Free Energy 0.126848 Eh
Sum of electronic and zero-point Energies -760.127003 Eh
Sum of electronic and thermal Energies -760.112649 Eh
Sum of electronic and thermal Enthalpies -760.111705 Eh
Sum of electronic and thermal Free Energies -760.168523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5180 2.9464 1.6479 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6455 -70.7298 -75.9063 5.0433 -6.5597 0.8876

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