GENERAL INFO

Title: 000102494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.579879475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9554 -0.6431 1.6229 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9800 -67.5753 -65.3809 3.5450 -7.4247 2.9379

JOB |

Energies

Energy Value Units
SCF Done: -429.579878658 Eh
Zero-point correction 0.273808 Eh
Thermal correction to Energy 0.287437 Eh
Thermal correction to Enthalpy 0.288381 Eh
Thermal correction to Gibbs Free Energy 0.233089 Eh
Sum of electronic and zero-point Energies -429.306071 Eh
Sum of electronic and thermal Energies -429.292442 Eh
Sum of electronic and thermal Enthalpies -429.291498 Eh
Sum of electronic and thermal Free Energies -429.346789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 0.6803 1.6268 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6705 -67.8818 -65.4519 3.6449 7.3565 -3.2724

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