GENERAL INFO

Title: 000074363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.859108055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 -1.5928 -1.1958 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6124 -56.7192 -47.2991 -5.5018 -2.0876 -2.7587

JOB |

Energies

Energy Value Units
SCF Done: -349.859113724 Eh
Zero-point correction 0.194166 Eh
Thermal correction to Energy 0.204884 Eh
Thermal correction to Enthalpy 0.205828 Eh
Thermal correction to Gibbs Free Energy 0.156756 Eh
Sum of electronic and zero-point Energies -349.664948 Eh
Sum of electronic and thermal Energies -349.654230 Eh
Sum of electronic and thermal Enthalpies -349.653286 Eh
Sum of electronic and thermal Free Energies -349.702358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 -1.5813 -1.2089 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7011 -56.4044 -47.3668 -5.5291 -2.1673 -2.7739

Report data Creative Commons License
This HTML file Creative Commons License