GENERAL INFO

Title: 000247118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151178
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: -543.976339941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6227 0.9987 -2.4380 4.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2001 -76.7576 -79.5938 -6.6171 2.7154 7.1925

JOB |

Energies

Energy Value Units
SCF Done: -543.976358761 Eh
Zero-point correction 0.305823 Eh
Thermal correction to Energy 0.321731 Eh
Thermal correction to Enthalpy 0.322676 Eh
Thermal correction to Gibbs Free Energy 0.260940 Eh
Sum of electronic and zero-point Energies -543.670536 Eh
Sum of electronic and thermal Energies -543.654627 Eh
Sum of electronic and thermal Enthalpies -543.653683 Eh
Sum of electronic and thermal Free Energies -543.715418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7149 -1.3096 -2.1328 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7439 -79.0256 -76.5850 -6.9961 -1.4703 -6.9498

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