GENERAL INFO

Title: 000024994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -501.332267017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 -1.3046 0.6116 1.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5161 -58.6600 -65.4858 -1.7893 0.5911 1.8087

JOB |

Energies

Energy Value Units
SCF Done: -501.332206962 Eh
Zero-point correction 0.224423 Eh
Thermal correction to Energy 0.237944 Eh
Thermal correction to Enthalpy 0.238888 Eh
Thermal correction to Gibbs Free Energy 0.184062 Eh
Sum of electronic and zero-point Energies -501.107784 Eh
Sum of electronic and thermal Energies -501.094263 Eh
Sum of electronic and thermal Enthalpies -501.093319 Eh
Sum of electronic and thermal Free Energies -501.148145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4865 1.2244 0.7717 1.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5884 -58.4398 -65.7545 -1.6797 -1.0790 -0.9593

Report data Creative Commons License
This HTML file Creative Commons License