GENERAL INFO

Title: 000287934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O3
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: -458.457266505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 -0.8710 0.5031 1.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3784 -47.2007 -55.7423 3.0783 3.1706 -1.9486

JOB |

Energies

Energy Value Units
SCF Done: -458.457236468 Eh
Zero-point correction 0.128976 Eh
Thermal correction to Energy 0.138928 Eh
Thermal correction to Enthalpy 0.139872 Eh
Thermal correction to Gibbs Free Energy 0.093141 Eh
Sum of electronic and zero-point Energies -458.328261 Eh
Sum of electronic and thermal Energies -458.318308 Eh
Sum of electronic and thermal Enthalpies -458.317364 Eh
Sum of electronic and thermal Free Energies -458.364096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 0.2140 -0.3473 1.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0654 -45.5266 -56.4023 0.5535 -3.3998 0.4658

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