GENERAL INFO

Title: 000140419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72728
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: -543.962946907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1121 1.3083 0.0587 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8129 -86.7330 -76.7455 -4.5515 -0.7349 -6.5170

JOB |

Energies

Energy Value Units
SCF Done: -543.962949379 Eh
Zero-point correction 0.305764 Eh
Thermal correction to Energy 0.322006 Eh
Thermal correction to Enthalpy 0.322951 Eh
Thermal correction to Gibbs Free Energy 0.260680 Eh
Sum of electronic and zero-point Energies -543.657185 Eh
Sum of electronic and thermal Energies -543.640943 Eh
Sum of electronic and thermal Enthalpies -543.639999 Eh
Sum of electronic and thermal Free Energies -543.702269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0881 -1.3466 0.0524 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9960 -86.6248 -76.6356 -5.0126 0.8491 6.4037

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