GENERAL INFO

Title: 000001081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -570.802108737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6308 -2.1754 -0.1330 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9091 -56.8392 -62.1092 4.2280 -6.3931 1.0591

JOB |

Energies

Energy Value Units
SCF Done: -570.802119679 Eh
Zero-point correction 0.132426 Eh
Thermal correction to Energy 0.143584 Eh
Thermal correction to Enthalpy 0.144528 Eh
Thermal correction to Gibbs Free Energy 0.094457 Eh
Sum of electronic and zero-point Energies -570.669694 Eh
Sum of electronic and thermal Energies -570.658536 Eh
Sum of electronic and thermal Enthalpies -570.657592 Eh
Sum of electronic and thermal Free Energies -570.707663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6096 -0.8896 -2.0068 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8138 -60.7262 -58.3785 4.3485 -6.1710 2.5885

Report data Creative Commons License
This HTML file Creative Commons License