GENERAL INFO

Title: 000270685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3
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: -936.497085484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8956 0.1623 0.3619 3.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3420 -142.5629 -121.5552 -0.3841 -2.6671 -4.9453

JOB |

Energies

Energy Value Units
SCF Done: -936.497118420 Eh
Zero-point correction 0.337821 Eh
Thermal correction to Energy 0.358368 Eh
Thermal correction to Enthalpy 0.359312 Eh
Thermal correction to Gibbs Free Energy 0.286031 Eh
Sum of electronic and zero-point Energies -936.159298 Eh
Sum of electronic and thermal Energies -936.138751 Eh
Sum of electronic and thermal Enthalpies -936.137807 Eh
Sum of electronic and thermal Free Energies -936.211088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9027 -0.2433 0.2154 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8136 -120.5539 -143.5876 1.7492 -0.4588 -1.3018

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