GENERAL INFO

Title: 000171547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -378.754478136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 -1.7625 -0.0014 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2877 -49.1572 -38.1318 0.7897 -0.0010 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -378.754477435 Eh
Zero-point correction 0.049733 Eh
Thermal correction to Energy 0.056677 Eh
Thermal correction to Enthalpy 0.057621 Eh
Thermal correction to Gibbs Free Energy 0.017923 Eh
Sum of electronic and zero-point Energies -378.704745 Eh
Sum of electronic and thermal Energies -378.697801 Eh
Sum of electronic and thermal Enthalpies -378.696857 Eh
Sum of electronic and thermal Free Energies -378.736555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 -1.7548 0.0009 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1730 -49.1309 -38.1318 -0.4756 0.0004 -0.0053

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