GENERAL INFO

Title: 000231598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139935
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: -504.723297691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8051 -0.7832 2.2733 2.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9649 -66.9789 -71.6339 -1.4154 -0.5638 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -504.723329107 Eh
Zero-point correction 0.275648 Eh
Thermal correction to Energy 0.290574 Eh
Thermal correction to Enthalpy 0.291518 Eh
Thermal correction to Gibbs Free Energy 0.234194 Eh
Sum of electronic and zero-point Energies -504.447682 Eh
Sum of electronic and thermal Energies -504.432755 Eh
Sum of electronic and thermal Enthalpies -504.431811 Eh
Sum of electronic and thermal Free Energies -504.489135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 -1.3805 2.0323 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1983 -68.6347 -71.7570 -1.5376 -0.5668 0.6014

Report data Creative Commons License
This HTML file Creative Commons License