GENERAL INFO

Title: 000268019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164721
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: -467.611804282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2179 -1.5671 -1.0333 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3364 -71.2770 -69.2490 -9.1501 -6.8066 -0.2223

JOB |

Energies

Energy Value Units
SCF Done: -467.611791751 Eh
Zero-point correction 0.277979 Eh
Thermal correction to Energy 0.292856 Eh
Thermal correction to Enthalpy 0.293800 Eh
Thermal correction to Gibbs Free Energy 0.234049 Eh
Sum of electronic and zero-point Energies -467.333813 Eh
Sum of electronic and thermal Energies -467.318936 Eh
Sum of electronic and thermal Enthalpies -467.317992 Eh
Sum of electronic and thermal Free Energies -467.377743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 1.5662 1.0293 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5665 -71.0718 -69.3411 9.0706 6.6892 -0.1991

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