GENERAL INFO

Title: 000056642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.515020027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1817 -2.9969 -0.4866 3.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1308 -118.3245 -115.5845 -4.9364 0.7206 0.7850

JOB |

Energies

Energy Value Units
SCF Done: -790.515011543 Eh
Zero-point correction 0.362860 Eh
Thermal correction to Energy 0.380256 Eh
Thermal correction to Enthalpy 0.381200 Eh
Thermal correction to Gibbs Free Energy 0.316962 Eh
Sum of electronic and zero-point Energies -790.152152 Eh
Sum of electronic and thermal Energies -790.134755 Eh
Sum of electronic and thermal Enthalpies -790.133811 Eh
Sum of electronic and thermal Free Energies -790.198050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 -2.9959 -0.4884 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1903 -118.4187 -115.5797 -5.4768 0.3938 0.9112

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