GENERAL INFO

Title: 000271959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N3O
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: -1087.75076748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7405 1.1383 -2.1771 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2434 -145.1328 -142.3479 0.8496 5.9908 -16.1409

JOB |

Energies

Energy Value Units
SCF Done: -1087.75079791 Eh
Zero-point correction 0.354818 Eh
Thermal correction to Energy 0.376713 Eh
Thermal correction to Enthalpy 0.377657 Eh
Thermal correction to Gibbs Free Energy 0.301602 Eh
Sum of electronic and zero-point Energies -1087.395979 Eh
Sum of electronic and thermal Energies -1087.374085 Eh
Sum of electronic and thermal Enthalpies -1087.373141 Eh
Sum of electronic and thermal Free Energies -1087.449196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5924 2.8268 0.1302 7.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6891 -126.7154 -160.5535 3.5177 1.4743 0.1916

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