GENERAL INFO

Title: 000275566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.327827007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8597 0.2368 -3.4869 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2089 -73.5116 -74.7376 2.7960 -5.6755 2.0869

JOB |

Energies

Energy Value Units
SCF Done: -519.327743032 Eh
Zero-point correction 0.231910 Eh
Thermal correction to Energy 0.242473 Eh
Thermal correction to Enthalpy 0.243417 Eh
Thermal correction to Gibbs Free Energy 0.195046 Eh
Sum of electronic and zero-point Energies -519.095833 Eh
Sum of electronic and thermal Energies -519.085270 Eh
Sum of electronic and thermal Enthalpies -519.084326 Eh
Sum of electronic and thermal Free Energies -519.132697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9459 2.7174 -2.1624 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9465 -75.4211 -72.0834 5.6052 -1.5436 -0.0540

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