GENERAL INFO

Title: 000164533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 O 5
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: -568.422612761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 -3.7936 -0.1442 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9315 -72.4243 -76.6057 7.6966 -8.8176 -0.7599

JOB |

Energies

Energy Value Units
SCF Done: -568.422611486 Eh
Zero-point correction 0.085105 Eh
Thermal correction to Energy 0.095280 Eh
Thermal correction to Enthalpy 0.096225 Eh
Thermal correction to Gibbs Free Energy 0.046713 Eh
Sum of electronic and zero-point Energies -568.337507 Eh
Sum of electronic and thermal Energies -568.327331 Eh
Sum of electronic and thermal Enthalpies -568.326387 Eh
Sum of electronic and thermal Free Energies -568.375899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1157 -1.5274 -0.1550 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3911 -75.4187 -70.8749 0.6170 -0.5498 2.1022

Report data Creative Commons License
This HTML file Creative Commons License