GENERAL INFO

Title: 000280931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.643242089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4925 -3.1432 1.5932 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9200 -112.8523 -112.0392 1.8628 0.3517 1.9822

JOB |

Energies

Energy Value Units
SCF Done: -753.643156973 Eh
Zero-point correction 0.378090 Eh
Thermal correction to Energy 0.395984 Eh
Thermal correction to Enthalpy 0.396929 Eh
Thermal correction to Gibbs Free Energy 0.332713 Eh
Sum of electronic and zero-point Energies -753.265067 Eh
Sum of electronic and thermal Energies -753.247173 Eh
Sum of electronic and thermal Enthalpies -753.246228 Eh
Sum of electronic and thermal Free Energies -753.310444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5661 -3.4669 0.1687 4.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8039 -113.8342 -110.7158 1.3268 0.8106 0.9713

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