GENERAL INFO

Title: 000040452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -378.777881299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7591 -4.6175 -0.0011 6.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1949 -39.7216 -38.2391 -7.7034 0.0074 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -378.777880188 Eh
Zero-point correction 0.051941 Eh
Thermal correction to Energy 0.057923 Eh
Thermal correction to Enthalpy 0.058867 Eh
Thermal correction to Gibbs Free Energy 0.021989 Eh
Sum of electronic and zero-point Energies -378.725939 Eh
Sum of electronic and thermal Energies -378.719957 Eh
Sum of electronic and thermal Enthalpies -378.719013 Eh
Sum of electronic and thermal Free Energies -378.755891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4840 -4.8852 0.0018 6.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5287 -39.0504 -38.2391 7.2244 0.0041 -0.0021

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