GENERAL INFO

Title: 000164547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100553
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -453.987006057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0131 -0.0012 0.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3446 -65.7617 -48.5828 -1.2033 0.0020 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -453.987005202 Eh
Zero-point correction 0.053901 Eh
Thermal correction to Energy 0.061375 Eh
Thermal correction to Enthalpy 0.062319 Eh
Thermal correction to Gibbs Free Energy 0.020612 Eh
Sum of electronic and zero-point Energies -453.933105 Eh
Sum of electronic and thermal Energies -453.925631 Eh
Sum of electronic and thermal Enthalpies -453.924686 Eh
Sum of electronic and thermal Free Energies -453.966393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0019 0.0012 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3559 -65.7503 -48.5828 0.8831 -0.0015 -0.0005

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