GENERAL INFO

Title: 000160419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102139
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -455.196198643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 -3.5741 -1.5164 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7029 -58.9270 -62.6758 8.3647 -12.5822 3.3732

JOB |

Energies

Energy Value Units
SCF Done: -455.196192330 Eh
Zero-point correction 0.076522 Eh
Thermal correction to Energy 0.084551 Eh
Thermal correction to Enthalpy 0.085495 Eh
Thermal correction to Gibbs Free Energy 0.041937 Eh
Sum of electronic and zero-point Energies -455.119670 Eh
Sum of electronic and thermal Energies -455.111642 Eh
Sum of electronic and thermal Enthalpies -455.110697 Eh
Sum of electronic and thermal Free Energies -455.154256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.0050 -0.5653 0.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2452 -61.1268 -55.3956 -1.7224 -0.0216 0.0069

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