GENERAL INFO

Title: 000219500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.635728548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 0.5897 2.7635 2.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7037 -70.2234 -76.4356 0.1087 -0.6811 -1.8839

JOB |

Energies

Energy Value Units
SCF Done: -467.635699566 Eh
Zero-point correction 0.276736 Eh
Thermal correction to Energy 0.291230 Eh
Thermal correction to Enthalpy 0.292174 Eh
Thermal correction to Gibbs Free Energy 0.236932 Eh
Sum of electronic and zero-point Energies -467.358964 Eh
Sum of electronic and thermal Energies -467.344470 Eh
Sum of electronic and thermal Enthalpies -467.343525 Eh
Sum of electronic and thermal Free Energies -467.398767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 0.1512 -2.8263 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6806 -69.7823 -77.1975 -0.2924 -0.2992 0.8395

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