GENERAL INFO

Title: 000112701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -974.548458931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 -4.0230 -0.0002 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8997 -120.4382 -148.9339 -4.4113 0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -974.548458541 Eh
Zero-point correction 0.343771 Eh
Thermal correction to Energy 0.363966 Eh
Thermal correction to Enthalpy 0.364910 Eh
Thermal correction to Gibbs Free Energy 0.294100 Eh
Sum of electronic and zero-point Energies -974.204687 Eh
Sum of electronic and thermal Energies -974.184493 Eh
Sum of electronic and thermal Enthalpies -974.183549 Eh
Sum of electronic and thermal Free Energies -974.254358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 -4.0227 0.0002 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8729 -120.9460 -148.9339 4.1179 0.0007 0.0007

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