GENERAL INFO

Title: 000211542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O2
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: -1165.27473179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1117 2.0042 0.6190 3.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3979 -145.1251 -158.9409 3.0630 -10.7764 -0.9275

JOB |

Energies

Energy Value Units
SCF Done: -1165.27466271 Eh
Zero-point correction 0.405812 Eh
Thermal correction to Energy 0.429137 Eh
Thermal correction to Enthalpy 0.430081 Eh
Thermal correction to Gibbs Free Energy 0.348720 Eh
Sum of electronic and zero-point Energies -1164.868851 Eh
Sum of electronic and thermal Energies -1164.845525 Eh
Sum of electronic and thermal Enthalpies -1164.844581 Eh
Sum of electronic and thermal Free Energies -1164.925943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3204 1.6775 0.4942 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5463 -144.6347 -159.9208 1.2335 -10.7546 -1.7928

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