GENERAL INFO

Title: 000253172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.769725422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 1.0254 2.0571 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1517 -99.4882 -78.7885 10.7524 -4.6577 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -559.769725823 Eh
Zero-point correction 0.276131 Eh
Thermal correction to Energy 0.292776 Eh
Thermal correction to Enthalpy 0.293720 Eh
Thermal correction to Gibbs Free Energy 0.228992 Eh
Sum of electronic and zero-point Energies -559.493595 Eh
Sum of electronic and thermal Energies -559.476950 Eh
Sum of electronic and thermal Enthalpies -559.476005 Eh
Sum of electronic and thermal Free Energies -559.540734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1689 -0.9404 2.0995 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9181 -99.7719 -79.2018 10.6867 4.3354 0.7203

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