GENERAL INFO

Title: 000234614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138069
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: -458.527966751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9362 4.1557 -0.6571 4.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8754 -58.1481 -53.9709 4.1667 -4.4699 8.8197

JOB |

Energies

Energy Value Units
SCF Done: -458.527992971 Eh
Zero-point correction 0.131297 Eh
Thermal correction to Energy 0.140362 Eh
Thermal correction to Enthalpy 0.141306 Eh
Thermal correction to Gibbs Free Energy 0.097103 Eh
Sum of electronic and zero-point Energies -458.396695 Eh
Sum of electronic and thermal Energies -458.387631 Eh
Sum of electronic and thermal Enthalpies -458.386687 Eh
Sum of electronic and thermal Free Energies -458.430890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8600 -4.3177 -1.4382 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9017 -62.4702 -49.2361 -7.3849 3.7213 3.0059

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