GENERAL INFO

Title: 000251268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O
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: -429.580613821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 1.7301 0.7020 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4319 -70.6695 -65.3759 -1.4184 0.6093 -2.2055

JOB |

Energies

Energy Value Units
SCF Done: -429.580583158 Eh
Zero-point correction 0.272980 Eh
Thermal correction to Energy 0.286736 Eh
Thermal correction to Enthalpy 0.287680 Eh
Thermal correction to Gibbs Free Energy 0.232031 Eh
Sum of electronic and zero-point Energies -429.307603 Eh
Sum of electronic and thermal Energies -429.293847 Eh
Sum of electronic and thermal Enthalpies -429.292903 Eh
Sum of electronic and thermal Free Energies -429.348552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0221 -1.8776 0.0877 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5409 -71.2533 -64.6174 1.1340 -1.1328 0.5987

Report data Creative Commons License
This HTML file Creative Commons License