GENERAL INFO

Title: 000088301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.198500740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 1.4750 0.9194 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2918 -69.4621 -65.6514 5.1275 1.9553 -0.4451

JOB |

Energies

Energy Value Units
SCF Done: -465.198481997 Eh
Zero-point correction 0.235643 Eh
Thermal correction to Energy 0.246862 Eh
Thermal correction to Enthalpy 0.247807 Eh
Thermal correction to Gibbs Free Energy 0.199690 Eh
Sum of electronic and zero-point Energies -464.962839 Eh
Sum of electronic and thermal Energies -464.951620 Eh
Sum of electronic and thermal Enthalpies -464.950675 Eh
Sum of electronic and thermal Free Energies -464.998792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4733 1.4311 1.0271 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1075 -69.3512 -65.8132 4.9256 2.3644 -0.7370

Report data Creative Commons License
This HTML file Creative Commons License