GENERAL INFO

Title: 000068130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -418.080313501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1464 -2.1739 0.0007 3.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0126 -50.7274 -46.9738 -1.1896 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -418.080316082 Eh
Zero-point correction 0.081922 Eh
Thermal correction to Energy 0.088273 Eh
Thermal correction to Enthalpy 0.089217 Eh
Thermal correction to Gibbs Free Energy 0.051545 Eh
Sum of electronic and zero-point Energies -417.998394 Eh
Sum of electronic and thermal Energies -417.992043 Eh
Sum of electronic and thermal Enthalpies -417.991099 Eh
Sum of electronic and thermal Free Energies -418.028771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0784 2.2692 0.0007 3.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6786 -50.8068 -46.9737 -0.7404 0.0002 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License