GENERAL INFO

Title: 000221887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.528712423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 0.3138 1.6027 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6528 -71.1195 -69.5161 -0.1664 0.3797 1.7841

JOB |

Energies

Energy Value Units
SCF Done: -503.528698593 Eh
Zero-point correction 0.256454 Eh
Thermal correction to Energy 0.269225 Eh
Thermal correction to Enthalpy 0.270169 Eh
Thermal correction to Gibbs Free Energy 0.217997 Eh
Sum of electronic and zero-point Energies -503.272244 Eh
Sum of electronic and thermal Energies -503.259474 Eh
Sum of electronic and thermal Enthalpies -503.258530 Eh
Sum of electronic and thermal Free Energies -503.310702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5957 -0.4784 -1.5590 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6446 -72.0654 -68.4945 0.8435 0.2144 -0.3146

Report data Creative Commons License
This HTML file Creative Commons License