GENERAL INFO

Title: 000272169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N3O3
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: -1239.21467222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9833 1.0237 2.8165 7.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8570 -161.3754 -161.0763 -2.8696 -8.4884 -0.4906

JOB |

Energies

Energy Value Units
SCF Done: -1239.21460399 Eh
Zero-point correction 0.384249 Eh
Thermal correction to Energy 0.409601 Eh
Thermal correction to Enthalpy 0.410545 Eh
Thermal correction to Gibbs Free Energy 0.322745 Eh
Sum of electronic and zero-point Energies -1238.830354 Eh
Sum of electronic and thermal Energies -1238.805003 Eh
Sum of electronic and thermal Enthalpies -1238.804059 Eh
Sum of electronic and thermal Free Energies -1238.891859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9037 2.9791 1.1050 7.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5880 -162.4824 -159.0944 -5.8854 -4.9527 0.8266

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