GENERAL INFO

Title: 000095568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.537162850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 0.8460 -1.0281 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3404 -70.2409 -70.8964 5.7063 -6.7592 2.3609

JOB |

Energies

Energy Value Units
SCF Done: -503.537170568 Eh
Zero-point correction 0.255386 Eh
Thermal correction to Energy 0.269424 Eh
Thermal correction to Enthalpy 0.270368 Eh
Thermal correction to Gibbs Free Energy 0.212878 Eh
Sum of electronic and zero-point Energies -503.281785 Eh
Sum of electronic and thermal Energies -503.267747 Eh
Sum of electronic and thermal Enthalpies -503.266803 Eh
Sum of electronic and thermal Free Energies -503.324293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1768 0.8594 -1.0435 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5747 -70.3606 -70.9642 5.8476 -6.8776 2.4629

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