GENERAL INFO

Title: 000082062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -604.249639529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.4153 0.0004 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8246 -58.5727 -61.8359 0.0169 -5.8269 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -604.249644402 Eh
Zero-point correction 0.062644 Eh
Thermal correction to Energy 0.072535 Eh
Thermal correction to Enthalpy 0.073480 Eh
Thermal correction to Gibbs Free Energy 0.025809 Eh
Sum of electronic and zero-point Energies -604.187001 Eh
Sum of electronic and thermal Energies -604.177109 Eh
Sum of electronic and thermal Enthalpies -604.176165 Eh
Sum of electronic and thermal Free Energies -604.223835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -3.4154 -0.0003 3.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5097 -58.3146 -61.1507 -0.0238 -6.8698 0.0259

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