GENERAL INFO

Title: 000252142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2
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: -1086.78034304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4006 -1.4698 0.7491 6.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6964 -147.4038 -142.1478 2.0380 -12.8549 -2.1757

JOB |

Energies

Energy Value Units
SCF Done: -1086.78034458 Eh
Zero-point correction 0.345611 Eh
Thermal correction to Energy 0.368348 Eh
Thermal correction to Enthalpy 0.369292 Eh
Thermal correction to Gibbs Free Energy 0.290300 Eh
Sum of electronic and zero-point Energies -1086.434734 Eh
Sum of electronic and thermal Energies -1086.411997 Eh
Sum of electronic and thermal Enthalpies -1086.411053 Eh
Sum of electronic and thermal Free Energies -1086.490044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4756 1.1182 -0.7079 6.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5326 -147.7172 -142.2934 -4.2587 13.2296 -1.4871

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