GENERAL INFO

Title: 000022217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13814
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: -429.586044694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6538 0.5451 0.8916 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6530 -65.4967 -65.6637 2.7964 -1.0876 -1.7442

JOB |

Energies

Energy Value Units
SCF Done: -429.586042755 Eh
Zero-point correction 0.272954 Eh
Thermal correction to Energy 0.286840 Eh
Thermal correction to Enthalpy 0.287784 Eh
Thermal correction to Gibbs Free Energy 0.231368 Eh
Sum of electronic and zero-point Energies -429.313089 Eh
Sum of electronic and thermal Energies -429.299203 Eh
Sum of electronic and thermal Enthalpies -429.298259 Eh
Sum of electronic and thermal Free Energies -429.354675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6554 -0.5766 0.8685 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6523 -65.6427 -65.5218 2.7893 1.2009 1.7512

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