GENERAL INFO

Title: 000020959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.453763202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 -3.2022 -0.1044 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3525 -76.9923 -67.0657 7.9735 0.9128 -0.0606

JOB |

Energies

Energy Value Units
SCF Done: -466.453773411 Eh
Zero-point correction 0.258207 Eh
Thermal correction to Energy 0.270856 Eh
Thermal correction to Enthalpy 0.271800 Eh
Thermal correction to Gibbs Free Energy 0.218086 Eh
Sum of electronic and zero-point Energies -466.195567 Eh
Sum of electronic and thermal Energies -466.182917 Eh
Sum of electronic and thermal Enthalpies -466.181973 Eh
Sum of electronic and thermal Free Energies -466.235687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 -3.2078 0.1233 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0581 -77.5506 -67.0668 -8.1862 0.9741 0.1602

Report data Creative Commons License
This HTML file Creative Commons License