GENERAL INFO

Title: 000260725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159305
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: -519.328462336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 0.5016 3.9281 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8519 -71.1463 -73.8464 -0.8948 7.1385 -4.8146

JOB |

Energies

Energy Value Units
SCF Done: -519.328453106 Eh
Zero-point correction 0.231612 Eh
Thermal correction to Energy 0.242898 Eh
Thermal correction to Enthalpy 0.243842 Eh
Thermal correction to Gibbs Free Energy 0.195104 Eh
Sum of electronic and zero-point Energies -519.096841 Eh
Sum of electronic and thermal Energies -519.085555 Eh
Sum of electronic and thermal Enthalpies -519.084611 Eh
Sum of electronic and thermal Free Energies -519.133349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 0.4101 3.9393 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9845 -70.9058 -74.1165 -1.0835 6.7395 -4.9386

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