GENERAL INFO

Title: 000234084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2
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: -1126.08844186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7375 -6.5759 -0.0423 7.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0247 -130.4475 -161.4311 30.7166 0.5430 0.4630

JOB |

Energies

Energy Value Units
SCF Done: -1126.08839192 Eh
Zero-point correction 0.374170 Eh
Thermal correction to Energy 0.398816 Eh
Thermal correction to Enthalpy 0.399760 Eh
Thermal correction to Gibbs Free Energy 0.317188 Eh
Sum of electronic and zero-point Energies -1125.714222 Eh
Sum of electronic and thermal Energies -1125.689576 Eh
Sum of electronic and thermal Enthalpies -1125.688632 Eh
Sum of electronic and thermal Free Energies -1125.771204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5547 -6.6765 0.0098 7.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5439 -131.6568 -161.4373 30.0877 -0.0737 -0.0368

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