GENERAL INFO

Title: 000112726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.614972120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0794 -0.2139 1.6809 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6144 -63.2687 -73.3120 -0.1159 -4.7653 -3.6137

JOB |

Energies

Energy Value Units
SCF Done: -467.614966180 Eh
Zero-point correction 0.276687 Eh
Thermal correction to Energy 0.291821 Eh
Thermal correction to Enthalpy 0.292765 Eh
Thermal correction to Gibbs Free Energy 0.233927 Eh
Sum of electronic and zero-point Energies -467.338279 Eh
Sum of electronic and thermal Energies -467.323145 Eh
Sum of electronic and thermal Enthalpies -467.322201 Eh
Sum of electronic and thermal Free Energies -467.381040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 0.2771 1.6732 1.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3378 -63.0028 -73.8774 -0.1235 4.6196 3.4043

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