GENERAL INFO

Title: 000227798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142896
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: -458.558378403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0065 -2.9043 -1.0015 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2892 -55.2661 -49.7573 -5.6620 -3.0174 -2.7981

JOB |

Energies

Energy Value Units
SCF Done: -458.558394504 Eh
Zero-point correction 0.132611 Eh
Thermal correction to Energy 0.141083 Eh
Thermal correction to Enthalpy 0.142027 Eh
Thermal correction to Gibbs Free Energy 0.098093 Eh
Sum of electronic and zero-point Energies -458.425784 Eh
Sum of electronic and thermal Energies -458.417312 Eh
Sum of electronic and thermal Enthalpies -458.416367 Eh
Sum of electronic and thermal Free Energies -458.460301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0138 2.8414 1.1490 4.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5358 -55.0944 -50.0572 5.6615 3.4226 -3.0547

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