GENERAL INFO

Title: 000074088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 3
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: -380.019444619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7256 -2.4840 0.0022 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2259 -42.4124 -40.1381 0.7776 -0.0168 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -380.019445398 Eh
Zero-point correction 0.073999 Eh
Thermal correction to Energy 0.081062 Eh
Thermal correction to Enthalpy 0.082006 Eh
Thermal correction to Gibbs Free Energy 0.042273 Eh
Sum of electronic and zero-point Energies -379.945446 Eh
Sum of electronic and thermal Energies -379.938384 Eh
Sum of electronic and thermal Enthalpies -379.937439 Eh
Sum of electronic and thermal Free Energies -379.977172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7497 -2.4573 -0.0015 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5520 -42.5028 -40.1381 -0.9480 -0.0150 -0.0022

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