GENERAL INFO

Title: 000225385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.709149415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9576 0.9645 0.1797 3.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3900 -63.2811 -72.0769 1.0380 -6.1248 -6.0872

JOB |

Energies

Energy Value Units
SCF Done: -504.709217706 Eh
Zero-point correction 0.277421 Eh
Thermal correction to Energy 0.292161 Eh
Thermal correction to Enthalpy 0.293106 Eh
Thermal correction to Gibbs Free Energy 0.235336 Eh
Sum of electronic and zero-point Energies -504.431796 Eh
Sum of electronic and thermal Energies -504.417056 Eh
Sum of electronic and thermal Enthalpies -504.416112 Eh
Sum of electronic and thermal Free Energies -504.473882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 0.5766 -0.1047 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0785 -64.3922 -70.4823 2.5937 -6.0023 -5.8186

Report data Creative Commons License
This HTML file Creative Commons License