GENERAL INFO

Title: 000213590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124770
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: -1239.31457315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1984 -1.7922 0.3943 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6199 -167.5876 -159.5610 7.6932 35.1456 4.9651

JOB |

Energies

Energy Value Units
SCF Done: -1239.31451939 Eh
Zero-point correction 0.389322 Eh
Thermal correction to Energy 0.413174 Eh
Thermal correction to Enthalpy 0.414118 Eh
Thermal correction to Gibbs Free Energy 0.332020 Eh
Sum of electronic and zero-point Energies -1238.925197 Eh
Sum of electronic and thermal Energies -1238.901345 Eh
Sum of electronic and thermal Enthalpies -1238.900401 Eh
Sum of electronic and thermal Free Energies -1238.982500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2200 0.6204 1.7005 2.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2290 -157.9391 -170.1305 33.4178 -11.1917 -0.4381

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