GENERAL INFO

Title: 000270686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N3O
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: -1088.96515219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1786 0.7858 -3.4516 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1023 -154.0214 -150.9216 -6.8553 29.0020 -8.1856

JOB |

Energies

Energy Value Units
SCF Done: -1088.96515319 Eh
Zero-point correction 0.374672 Eh
Thermal correction to Energy 0.397775 Eh
Thermal correction to Enthalpy 0.398719 Eh
Thermal correction to Gibbs Free Energy 0.318335 Eh
Sum of electronic and zero-point Energies -1088.590482 Eh
Sum of electronic and thermal Energies -1088.567378 Eh
Sum of electronic and thermal Enthalpies -1088.566434 Eh
Sum of electronic and thermal Free Energies -1088.646818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0865 3.4688 -0.8405 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7515 -144.0855 -159.4096 -30.1264 8.6701 2.7837

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