GENERAL INFO

Title: 000227624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.640706272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1050 -1.4516 0.9404 1.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4507 -72.8312 -67.6900 -4.6324 5.1000 -0.3480

JOB |

Energies

Energy Value Units
SCF Done: -467.640760177 Eh
Zero-point correction 0.279944 Eh
Thermal correction to Energy 0.292333 Eh
Thermal correction to Enthalpy 0.293277 Eh
Thermal correction to Gibbs Free Energy 0.242071 Eh
Sum of electronic and zero-point Energies -467.360816 Eh
Sum of electronic and thermal Energies -467.348427 Eh
Sum of electronic and thermal Enthalpies -467.347483 Eh
Sum of electronic and thermal Free Energies -467.398689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 1.5322 -0.8025 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3767 -72.7519 -67.9379 5.1269 -4.6857 -0.7474

Report data Creative Commons License
This HTML file Creative Commons License