GENERAL INFO

Title: 000107118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86183
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: -429.577202226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7332 0.3120 -1.6277 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7023 -61.4296 -66.4862 -1.0320 5.3735 -4.2869

JOB |

Energies

Energy Value Units
SCF Done: -429.577193338 Eh
Zero-point correction 0.273513 Eh
Thermal correction to Energy 0.287286 Eh
Thermal correction to Enthalpy 0.288230 Eh
Thermal correction to Gibbs Free Energy 0.232232 Eh
Sum of electronic and zero-point Energies -429.303680 Eh
Sum of electronic and thermal Energies -429.289907 Eh
Sum of electronic and thermal Enthalpies -429.288963 Eh
Sum of electronic and thermal Free Energies -429.344962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7185 -0.3119 1.6342 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6201 -61.4672 -66.5527 1.1069 -5.4407 -4.2452

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