GENERAL INFO

Title: 000221283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.969722512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1896 -0.6087 0.0697 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6167 -76.1368 -81.0896 -0.5511 10.3150 0.6191

JOB |

Energies

Energy Value Units
SCF Done: -543.969755359 Eh
Zero-point correction 0.303837 Eh
Thermal correction to Energy 0.319095 Eh
Thermal correction to Enthalpy 0.320039 Eh
Thermal correction to Gibbs Free Energy 0.263815 Eh
Sum of electronic and zero-point Energies -543.665919 Eh
Sum of electronic and thermal Energies -543.650660 Eh
Sum of electronic and thermal Enthalpies -543.649716 Eh
Sum of electronic and thermal Free Energies -543.705940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1812 0.6116 0.0672 0.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8362 -76.1035 -81.8860 -0.3879 -10.2860 -0.3937

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