GENERAL INFO

Title: 000250084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157922
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: -543.973926876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 -2.2672 0.7008 2.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8094 -78.9848 -73.0196 -3.7652 -0.5652 -2.2148

JOB |

Energies

Energy Value Units
SCF Done: -543.973940942 Eh
Zero-point correction 0.304814 Eh
Thermal correction to Energy 0.320924 Eh
Thermal correction to Enthalpy 0.321868 Eh
Thermal correction to Gibbs Free Energy 0.261629 Eh
Sum of electronic and zero-point Energies -543.669126 Eh
Sum of electronic and thermal Energies -543.653017 Eh
Sum of electronic and thermal Enthalpies -543.652072 Eh
Sum of electronic and thermal Free Energies -543.712312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 -2.3002 -0.6930 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0479 -78.7098 -73.0087 3.7284 -0.5871 2.1999

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