GENERAL INFO

Title: 000213584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.704268124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7986 -0.4100 1.2373 6.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7390 -62.5700 -67.9573 -3.6900 3.1966 -0.1925

JOB |

Energies

Energy Value Units
SCF Done: -519.704279386 Eh
Zero-point correction 0.243659 Eh
Thermal correction to Energy 0.256143 Eh
Thermal correction to Enthalpy 0.257087 Eh
Thermal correction to Gibbs Free Energy 0.205306 Eh
Sum of electronic and zero-point Energies -519.460621 Eh
Sum of electronic and thermal Energies -519.448136 Eh
Sum of electronic and thermal Enthalpies -519.447192 Eh
Sum of electronic and thermal Free Energies -519.498974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1617 0.5409 1.0601 6.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4571 -62.5530 -68.0336 -3.4814 -3.6695 0.2907

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