GENERAL INFO

Title: 000126816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3
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: -899.619105142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4288 -0.8226 -1.5205 4.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7846 -124.1730 -130.3378 -11.4491 -9.5052 -14.0057

JOB |

Energies

Energy Value Units
SCF Done: -899.619095551 Eh
Zero-point correction 0.356390 Eh
Thermal correction to Energy 0.376569 Eh
Thermal correction to Enthalpy 0.377514 Eh
Thermal correction to Gibbs Free Energy 0.306405 Eh
Sum of electronic and zero-point Energies -899.262706 Eh
Sum of electronic and thermal Energies -899.242526 Eh
Sum of electronic and thermal Enthalpies -899.241582 Eh
Sum of electronic and thermal Free Energies -899.312691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7429 -2.4736 -1.5729 4.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4729 -136.2604 -130.8428 -16.3225 -3.4600 -17.0761

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