GENERAL INFO

Title: 000017913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 O 4
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: -453.929247951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9131 -2.4806 -0.0004 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4662 -47.0656 -43.5356 -0.3661 0.0078 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -453.929249535 Eh
Zero-point correction 0.056329 Eh
Thermal correction to Energy 0.063467 Eh
Thermal correction to Enthalpy 0.064411 Eh
Thermal correction to Gibbs Free Energy 0.024744 Eh
Sum of electronic and zero-point Energies -453.872921 Eh
Sum of electronic and thermal Energies -453.865783 Eh
Sum of electronic and thermal Enthalpies -453.864839 Eh
Sum of electronic and thermal Free Energies -453.904506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6633 5.8331 0.0006 6.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1634 -47.0610 -43.5356 0.1209 -0.0081 0.0077

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