GENERAL INFO

Title: 000142210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -419.285267706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0457 0.0007 0.0013 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9142 -44.9041 -45.5800 -0.0009 -0.0022 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -419.285267705 Eh
Zero-point correction 0.102627 Eh
Thermal correction to Energy 0.110562 Eh
Thermal correction to Enthalpy 0.111506 Eh
Thermal correction to Gibbs Free Energy 0.070372 Eh
Sum of electronic and zero-point Energies -419.182641 Eh
Sum of electronic and thermal Energies -419.174706 Eh
Sum of electronic and thermal Enthalpies -419.173762 Eh
Sum of electronic and thermal Free Energies -419.214896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0456 0.0000 0.0013 6.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8847 -44.9041 -45.5800 0.0000 -0.0027 0.0000

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