GENERAL INFO

Title: 000065432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38506
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: -455.171587929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0010 3.0690 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7585 -43.2754 -41.9929 -6.9709 0.0012 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -455.171583740 Eh
Zero-point correction 0.080300 Eh
Thermal correction to Energy 0.087219 Eh
Thermal correction to Enthalpy 0.088164 Eh
Thermal correction to Gibbs Free Energy 0.048756 Eh
Sum of electronic and zero-point Energies -455.091283 Eh
Sum of electronic and thermal Energies -455.084364 Eh
Sum of electronic and thermal Enthalpies -455.083420 Eh
Sum of electronic and thermal Free Energies -455.122828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0004 3.0690 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4718 -43.5621 -42.2340 -7.3938 0.0013 -0.0016

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