GENERAL INFO

Title: 000106457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.374969238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4593 -2.2887 -0.8847 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4625 -67.6614 -62.8715 -8.1697 -3.0635 -0.8029

JOB |

Energies

Energy Value Units
SCF Done: -428.374961616 Eh
Zero-point correction 0.248947 Eh
Thermal correction to Energy 0.262034 Eh
Thermal correction to Enthalpy 0.262979 Eh
Thermal correction to Gibbs Free Energy 0.209759 Eh
Sum of electronic and zero-point Energies -428.126014 Eh
Sum of electronic and thermal Energies -428.112927 Eh
Sum of electronic and thermal Enthalpies -428.111983 Eh
Sum of electronic and thermal Free Energies -428.165203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3361 2.4467 -0.7920 3.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7325 -68.5082 -62.9939 -8.6925 2.8871 0.9091

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