GENERAL INFO

Title: 000256863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N3O2
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: -1164.16850607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8475 0.4150 -0.0606 2.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5029 -150.3347 -159.9361 -4.6836 1.4473 4.4240

JOB |

Energies

Energy Value Units
SCF Done: -1164.16846083 Eh
Zero-point correction 0.379894 Eh
Thermal correction to Energy 0.404166 Eh
Thermal correction to Enthalpy 0.405110 Eh
Thermal correction to Gibbs Free Energy 0.320053 Eh
Sum of electronic and zero-point Energies -1163.788567 Eh
Sum of electronic and thermal Energies -1163.764295 Eh
Sum of electronic and thermal Enthalpies -1163.763351 Eh
Sum of electronic and thermal Free Energies -1163.848408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8725 0.1615 -0.0737 2.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7597 -151.1800 -159.7548 -3.1913 1.1545 4.6740

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