GENERAL INFO

Title: 000093287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 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: -674.907841358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0640 -1.2713 0.3165 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3421 -92.0783 -97.4033 -4.5220 -0.9395 -2.6902

JOB |

Energies

Energy Value Units
SCF Done: -674.907818119 Eh
Zero-point correction 0.305879 Eh
Thermal correction to Energy 0.321888 Eh
Thermal correction to Enthalpy 0.322833 Eh
Thermal correction to Gibbs Free Energy 0.258921 Eh
Sum of electronic and zero-point Energies -674.601939 Eh
Sum of electronic and thermal Energies -674.585930 Eh
Sum of electronic and thermal Enthalpies -674.584986 Eh
Sum of electronic and thermal Free Energies -674.648897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 1.3487 -0.1418 1.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8833 -92.1175 -98.0190 5.0345 1.5172 -2.0972

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