GENERAL INFO

Title: 000117249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.709015957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0384 -3.1130 0.9671 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8113 -73.8225 -68.7102 -7.9912 2.9859 -2.7540

JOB |

Energies

Energy Value Units
SCF Done: -504.708962549 Eh
Zero-point correction 0.276853 Eh
Thermal correction to Energy 0.291591 Eh
Thermal correction to Enthalpy 0.292535 Eh
Thermal correction to Gibbs Free Energy 0.236292 Eh
Sum of electronic and zero-point Energies -504.432110 Eh
Sum of electronic and thermal Energies -504.417372 Eh
Sum of electronic and thermal Enthalpies -504.416428 Eh
Sum of electronic and thermal Free Energies -504.472671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8466 -2.9757 1.5866 3.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9650 -75.5188 -68.1127 -7.2598 4.7308 -1.1067

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