GENERAL INFO

Title: 000024473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.238055740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8553 -3.0553 -0.1790 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4146 -74.2043 -65.3440 6.7799 -1.6007 0.7571

JOB |

Energies

Energy Value Units
SCF Done: -465.237983066 Eh
Zero-point correction 0.235047 Eh
Thermal correction to Energy 0.247072 Eh
Thermal correction to Enthalpy 0.248016 Eh
Thermal correction to Gibbs Free Energy 0.196428 Eh
Sum of electronic and zero-point Energies -465.002936 Eh
Sum of electronic and thermal Energies -464.990911 Eh
Sum of electronic and thermal Enthalpies -464.989967 Eh
Sum of electronic and thermal Free Energies -465.041555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7804 -2.8146 -1.3105 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9762 -71.7676 -68.1910 -5.0784 -4.6177 -4.3555

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