GENERAL INFO

Title: 000136386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -531.541895003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 3.2638 -1.0647 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7501 -50.6410 -55.3855 0.0678 -0.0534 2.6187

JOB |

Energies

Energy Value Units
SCF Done: -531.541946614 Eh
Zero-point correction 0.104162 Eh
Thermal correction to Energy 0.113154 Eh
Thermal correction to Enthalpy 0.114098 Eh
Thermal correction to Gibbs Free Energy 0.070508 Eh
Sum of electronic and zero-point Energies -531.437785 Eh
Sum of electronic and thermal Energies -531.428793 Eh
Sum of electronic and thermal Enthalpies -531.427849 Eh
Sum of electronic and thermal Free Energies -531.471438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -3.3279 -0.8443 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7478 -54.4765 -51.7115 -0.0157 -0.0002 3.1595

Report data Creative Commons License
This HTML file Creative Commons License