GENERAL INFO

Title: 000119433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92884
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: -674.913120898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 0.0178 -0.3843 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3022 -91.2518 -109.8894 0.0748 -4.9754 -0.1383

JOB |

Energies

Energy Value Units
SCF Done: -674.913112482 Eh
Zero-point correction 0.305264 Eh
Thermal correction to Energy 0.321804 Eh
Thermal correction to Enthalpy 0.322748 Eh
Thermal correction to Gibbs Free Energy 0.257813 Eh
Sum of electronic and zero-point Energies -674.607848 Eh
Sum of electronic and thermal Energies -674.591309 Eh
Sum of electronic and thermal Enthalpies -674.590364 Eh
Sum of electronic and thermal Free Energies -674.655300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8476 0.0052 -0.3619 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0972 -91.2518 -109.9741 0.0337 -4.6323 0.0628

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