GENERAL INFO

Title: 000194105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.296840660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1692 2.2144 -0.4174 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1207 -122.0339 -112.8687 -7.1257 1.1680 -3.3744

JOB |

Energies

Energy Value Units
SCF Done: -789.296810602 Eh
Zero-point correction 0.343566 Eh
Thermal correction to Energy 0.358860 Eh
Thermal correction to Enthalpy 0.359804 Eh
Thermal correction to Gibbs Free Energy 0.299927 Eh
Sum of electronic and zero-point Energies -788.953245 Eh
Sum of electronic and thermal Energies -788.937951 Eh
Sum of electronic and thermal Enthalpies -788.937006 Eh
Sum of electronic and thermal Free Energies -788.996884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2517 -2.0718 -0.6472 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5768 -120.9419 -113.0090 -8.5919 -0.4773 2.6120

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