GENERAL INFO

Title: 000009027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 1
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: -468.839019746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 -0.5291 -0.5377 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6174 -69.5162 -72.4606 0.1897 -3.4036 -1.3392

JOB |

Energies

Energy Value Units
SCF Done: -468.839009310 Eh
Zero-point correction 0.300503 Eh
Thermal correction to Energy 0.315358 Eh
Thermal correction to Enthalpy 0.316302 Eh
Thermal correction to Gibbs Free Energy 0.259586 Eh
Sum of electronic and zero-point Energies -468.538507 Eh
Sum of electronic and thermal Energies -468.523652 Eh
Sum of electronic and thermal Enthalpies -468.522707 Eh
Sum of electronic and thermal Free Energies -468.579424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 -0.5188 0.5082 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7129 -69.6004 -72.3338 -0.2133 -3.3774 1.3746

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