GENERAL INFO

Title: 000086752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -466.435073837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 0.9693 -0.7298 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0116 -69.3938 -70.9593 0.5487 -1.0381 1.4886

JOB |

Energies

Energy Value Units
SCF Done: -466.435028646 Eh
Zero-point correction 0.256757 Eh
Thermal correction to Energy 0.269383 Eh
Thermal correction to Enthalpy 0.270327 Eh
Thermal correction to Gibbs Free Energy 0.219073 Eh
Sum of electronic and zero-point Energies -466.178272 Eh
Sum of electronic and thermal Energies -466.165646 Eh
Sum of electronic and thermal Enthalpies -466.164702 Eh
Sum of electronic and thermal Free Energies -466.215955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 0.6657 1.0252 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1010 -68.6915 -71.5400 -0.0279 -1.4138 -0.7195

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