GENERAL INFO

Title: 000021328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14391
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: -458.540106502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1625 1.0761 0.4845 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6350 -49.0921 -55.7784 -0.9686 -5.7911 1.1923

JOB |

Energies

Energy Value Units
SCF Done: -458.540120084 Eh
Zero-point correction 0.135375 Eh
Thermal correction to Energy 0.142377 Eh
Thermal correction to Enthalpy 0.143321 Eh
Thermal correction to Gibbs Free Energy 0.104160 Eh
Sum of electronic and zero-point Energies -458.404745 Eh
Sum of electronic and thermal Energies -458.397744 Eh
Sum of electronic and thermal Enthalpies -458.396799 Eh
Sum of electronic and thermal Free Energies -458.435960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1041 1.2888 0.4655 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0820 -49.3350 -55.5696 -1.4462 -5.7995 1.0624

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