GENERAL INFO

Title: 000272074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -751.015841733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1873 -0.3003 1.1118 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4927 -104.6296 -111.3951 2.2798 1.3001 -0.4256

JOB |

Energies

Energy Value Units
SCF Done: -751.015801872 Eh
Zero-point correction 0.316711 Eh
Thermal correction to Energy 0.333962 Eh
Thermal correction to Enthalpy 0.334907 Eh
Thermal correction to Gibbs Free Energy 0.268922 Eh
Sum of electronic and zero-point Energies -750.699091 Eh
Sum of electronic and thermal Energies -750.681840 Eh
Sum of electronic and thermal Enthalpies -750.680895 Eh
Sum of electronic and thermal Free Energies -750.746880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1980 0.3997 1.0574 2.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2165 -104.5785 -111.4415 2.2096 -1.9638 -0.1415

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