GENERAL INFO

Title: 000143419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77956
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: -467.622082990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7915 -0.3073 -0.1418 0.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9269 -71.7310 -71.1932 1.0267 0.7319 0.4805

JOB |

Energies

Energy Value Units
SCF Done: -467.622120669 Eh
Zero-point correction 0.277492 Eh
Thermal correction to Energy 0.292005 Eh
Thermal correction to Enthalpy 0.292949 Eh
Thermal correction to Gibbs Free Energy 0.236125 Eh
Sum of electronic and zero-point Energies -467.344629 Eh
Sum of electronic and thermal Energies -467.330116 Eh
Sum of electronic and thermal Enthalpies -467.329172 Eh
Sum of electronic and thermal Free Energies -467.385996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -0.2116 0.0729 0.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7834 -71.6683 -71.4733 -0.2062 0.7853 -0.5109

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