GENERAL INFO

Title: 000013187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.395087348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 -3.0267 0.0060 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4187 -68.1818 -62.3239 11.9312 -0.0325 -0.0653

JOB |

Energies

Energy Value Units
SCF Done: -428.395089714 Eh
Zero-point correction 0.249568 Eh
Thermal correction to Energy 0.262292 Eh
Thermal correction to Enthalpy 0.263236 Eh
Thermal correction to Gibbs Free Energy 0.209181 Eh
Sum of electronic and zero-point Energies -428.145522 Eh
Sum of electronic and thermal Energies -428.132798 Eh
Sum of electronic and thermal Enthalpies -428.131854 Eh
Sum of electronic and thermal Free Energies -428.185909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 -3.0284 0.0380 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3531 -68.4198 -62.3240 12.1735 -0.1660 0.0284

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