GENERAL INFO

Title: 000023410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.208722499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 1.4816 1.5925 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0732 -72.9448 -65.4623 -14.5271 6.8371 -0.8999

JOB |

Energies

Energy Value Units
SCF Done: -538.208729952 Eh
Zero-point correction 0.205896 Eh
Thermal correction to Energy 0.219531 Eh
Thermal correction to Enthalpy 0.220475 Eh
Thermal correction to Gibbs Free Energy 0.164448 Eh
Sum of electronic and zero-point Energies -538.002834 Eh
Sum of electronic and thermal Energies -537.989199 Eh
Sum of electronic and thermal Enthalpies -537.988255 Eh
Sum of electronic and thermal Free Energies -538.044282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 1.4430 -1.6673 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4316 -74.3927 -65.5788 15.0944 6.0985 0.8442

Report data Creative Commons License
This HTML file Creative Commons License