GENERAL INFO

Title: 000145035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87261
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: -503.556779757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4996 -1.0181 -1.5441 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9188 -70.2651 -73.0031 1.0574 3.3051 -3.8775

JOB |

Energies

Energy Value Units
SCF Done: -503.556807728 Eh
Zero-point correction 0.254066 Eh
Thermal correction to Energy 0.267730 Eh
Thermal correction to Enthalpy 0.268675 Eh
Thermal correction to Gibbs Free Energy 0.213410 Eh
Sum of electronic and zero-point Energies -503.302742 Eh
Sum of electronic and thermal Energies -503.289077 Eh
Sum of electronic and thermal Enthalpies -503.288133 Eh
Sum of electronic and thermal Free Energies -503.343397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 1.0726 1.5288 1.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9493 -70.4594 -73.0029 -0.4350 -3.1990 -4.2759

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