GENERAL INFO

Title: 000025139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.841403216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4432 0.4436 -1.4279 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6964 -70.9797 -73.4574 -0.0129 -6.7707 1.0442

JOB |

Energies

Energy Value Units
SCF Done: -468.841388525 Eh
Zero-point correction 0.299637 Eh
Thermal correction to Energy 0.314170 Eh
Thermal correction to Enthalpy 0.315114 Eh
Thermal correction to Gibbs Free Energy 0.257934 Eh
Sum of electronic and zero-point Energies -468.541751 Eh
Sum of electronic and thermal Energies -468.527218 Eh
Sum of electronic and thermal Enthalpies -468.526274 Eh
Sum of electronic and thermal Free Energies -468.583454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4402 0.5315 -1.4005 2.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7081 -71.1202 -73.3675 0.4239 -6.7956 1.2102

Report data Creative Commons License
This HTML file Creative Commons License