GENERAL INFO

Title: 000139667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3
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: -458.560734879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5407 -3.3146 -0.6589 5.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9751 -61.3458 -49.5504 2.9758 -1.0308 0.0367

JOB |

Energies

Energy Value Units
SCF Done: -458.560758127 Eh
Zero-point correction 0.131747 Eh
Thermal correction to Energy 0.140565 Eh
Thermal correction to Enthalpy 0.141509 Eh
Thermal correction to Gibbs Free Energy 0.097354 Eh
Sum of electronic and zero-point Energies -458.429011 Eh
Sum of electronic and thermal Energies -458.420193 Eh
Sum of electronic and thermal Enthalpies -458.419249 Eh
Sum of electronic and thermal Free Energies -458.463404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7207 -3.0417 0.7073 5.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4186 -61.8628 -49.5544 -2.6193 -1.0267 0.1803

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