GENERAL INFO

Title: 000000630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 6
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: -723.237340879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 -0.0652 4.8747 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5677 -77.0328 -77.1139 5.0632 11.4494 1.0139

JOB |

Energies

Energy Value Units
SCF Done: -723.237341334 Eh
Zero-point correction 0.172535 Eh
Thermal correction to Energy 0.184852 Eh
Thermal correction to Enthalpy 0.185796 Eh
Thermal correction to Gibbs Free Energy 0.134136 Eh
Sum of electronic and zero-point Energies -723.064807 Eh
Sum of electronic and thermal Energies -723.052489 Eh
Sum of electronic and thermal Enthalpies -723.051545 Eh
Sum of electronic and thermal Free Energies -723.103205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 0.4618 -4.8685 4.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7284 -77.1150 -78.1969 -6.3015 10.8734 -0.7550

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