GENERAL INFO

Title: 000282376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N
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: -790.287954978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 0.2509 1.0337 2.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6504 -112.4257 -116.5870 2.4636 3.4911 1.6561

JOB |

Energies

Energy Value Units
SCF Done: -790.287949427 Eh
Zero-point correction 0.344775 Eh
Thermal correction to Energy 0.363371 Eh
Thermal correction to Enthalpy 0.364316 Eh
Thermal correction to Gibbs Free Energy 0.298623 Eh
Sum of electronic and zero-point Energies -789.943174 Eh
Sum of electronic and thermal Energies -789.924578 Eh
Sum of electronic and thermal Enthalpies -789.923634 Eh
Sum of electronic and thermal Free Energies -789.989326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2882 -0.1332 0.9473 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5053 -112.7707 -116.6902 2.4607 -3.6760 -1.8571

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