GENERAL INFO

Title: 000247483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149952
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: -467.644638568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 0.5068 2.8697 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6165 -69.2387 -75.1664 -0.1414 -2.6258 -3.6775

JOB |

Energies

Energy Value Units
SCF Done: -467.644628867 Eh
Zero-point correction 0.277550 Eh
Thermal correction to Energy 0.292219 Eh
Thermal correction to Enthalpy 0.293164 Eh
Thermal correction to Gibbs Free Energy 0.235862 Eh
Sum of electronic and zero-point Energies -467.367079 Eh
Sum of electronic and thermal Energies -467.352409 Eh
Sum of electronic and thermal Enthalpies -467.351465 Eh
Sum of electronic and thermal Free Energies -467.408767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 -0.2897 -2.8992 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5325 -68.7205 -75.8280 -0.1242 2.8139 -3.0564

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