GENERAL INFO

Title: 000228430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O3
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: -419.293331523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3015 -0.1673 0.0182 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1388 -46.1471 -42.8645 9.4855 -0.0960 0.3333

JOB |

Energies

Energy Value Units
SCF Done: -419.293349594 Eh
Zero-point correction 0.102929 Eh
Thermal correction to Energy 0.110558 Eh
Thermal correction to Enthalpy 0.111502 Eh
Thermal correction to Gibbs Free Energy 0.070362 Eh
Sum of electronic and zero-point Energies -419.190420 Eh
Sum of electronic and thermal Energies -419.182791 Eh
Sum of electronic and thermal Enthalpies -419.181847 Eh
Sum of electronic and thermal Free Energies -419.222987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 0.3559 -0.0073 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6563 -47.7708 -42.8721 10.5228 0.0358 -0.2733

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