GENERAL INFO

Title: 000137967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -455.166341367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5641 -0.0005 -0.0002 6.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8494 -56.2464 -42.1810 0.0010 -0.0003 -1.4831

JOB |

Energies

Energy Value Units
SCF Done: -455.166334976 Eh
Zero-point correction 0.080629 Eh
Thermal correction to Energy 0.087466 Eh
Thermal correction to Enthalpy 0.088410 Eh
Thermal correction to Gibbs Free Energy 0.049240 Eh
Sum of electronic and zero-point Energies -455.085706 Eh
Sum of electronic and thermal Energies -455.078869 Eh
Sum of electronic and thermal Enthalpies -455.077925 Eh
Sum of electronic and thermal Free Energies -455.117095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5640 -0.0001 -0.0002 6.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5628 -56.1653 -42.2621 0.0003 -0.0002 -1.8262

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