GENERAL INFO

Title: 000168554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2
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: -543.966037695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0003 0.0038 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2240 -78.5628 -76.5261 -5.1099 0.0011 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -543.966036972 Eh
Zero-point correction 0.302339 Eh
Thermal correction to Energy 0.319051 Eh
Thermal correction to Enthalpy 0.319995 Eh
Thermal correction to Gibbs Free Energy 0.257208 Eh
Sum of electronic and zero-point Energies -543.663698 Eh
Sum of electronic and thermal Energies -543.646986 Eh
Sum of electronic and thermal Enthalpies -543.646042 Eh
Sum of electronic and thermal Free Energies -543.708829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0003 0.0038 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9022 -78.8842 -76.5261 -4.7281 0.0001 0.0000

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