GENERAL INFO

Title: 000140545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72630
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: -429.584717471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 -0.4050 -1.1123 1.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1965 -65.1667 -66.5986 -2.3914 0.7483 -1.6814

JOB |

Energies

Energy Value Units
SCF Done: -429.584712941 Eh
Zero-point correction 0.272326 Eh
Thermal correction to Energy 0.286187 Eh
Thermal correction to Enthalpy 0.287132 Eh
Thermal correction to Gibbs Free Energy 0.232272 Eh
Sum of electronic and zero-point Energies -429.312387 Eh
Sum of electronic and thermal Energies -429.298525 Eh
Sum of electronic and thermal Enthalpies -429.297581 Eh
Sum of electronic and thermal Free Energies -429.352441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 -0.4128 -1.1200 1.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1578 -65.1859 -66.6013 -2.3564 0.7745 -1.6756

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