GENERAL INFO

Title: 000101267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 4
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: -496.798151743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -2.1321 -0.1737 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2260 -55.9838 -52.4071 4.9828 -0.2457 -0.1094

JOB |

Energies

Energy Value Units
SCF Done: -496.798157028 Eh
Zero-point correction 0.150994 Eh
Thermal correction to Energy 0.162211 Eh
Thermal correction to Enthalpy 0.163155 Eh
Thermal correction to Gibbs Free Energy 0.112329 Eh
Sum of electronic and zero-point Energies -496.647163 Eh
Sum of electronic and thermal Energies -496.635946 Eh
Sum of electronic and thermal Enthalpies -496.635002 Eh
Sum of electronic and thermal Free Energies -496.685828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9809 -2.1543 0.0175 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6110 -56.1800 -52.3870 -4.6491 0.0373 0.0046

Report data Creative Commons License
This HTML file Creative Commons License