GENERAL INFO

Title: 000018647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13381
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: -503.559845872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0976 0.7454 1.3110 1.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2176 -64.7622 -74.7213 0.0667 -1.2856 -2.6001

JOB |

Energies

Energy Value Units
SCF Done: -503.559849933 Eh
Zero-point correction 0.255159 Eh
Thermal correction to Energy 0.269408 Eh
Thermal correction to Enthalpy 0.270352 Eh
Thermal correction to Gibbs Free Energy 0.212319 Eh
Sum of electronic and zero-point Energies -503.304691 Eh
Sum of electronic and thermal Energies -503.290442 Eh
Sum of electronic and thermal Enthalpies -503.289498 Eh
Sum of electronic and thermal Free Energies -503.347531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 -0.6642 -1.3544 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2226 -64.5044 -75.0713 -0.0943 1.2783 -2.0254

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