GENERAL INFO

Title: 000092319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -751.027697629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3719 -0.4964 0.6967 6.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4499 -103.1692 -116.4338 3.8875 -4.0684 4.8153

JOB |

Energies

Energy Value Units
SCF Done: -751.027706507 Eh
Zero-point correction 0.315599 Eh
Thermal correction to Energy 0.333882 Eh
Thermal correction to Enthalpy 0.334826 Eh
Thermal correction to Gibbs Free Energy 0.265710 Eh
Sum of electronic and zero-point Energies -750.712108 Eh
Sum of electronic and thermal Energies -750.693824 Eh
Sum of electronic and thermal Enthalpies -750.692880 Eh
Sum of electronic and thermal Free Energies -750.761997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3669 0.5569 0.6971 6.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9126 -103.9032 -115.7281 4.3648 4.1584 -5.7007

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