GENERAL INFO

Title: 000068753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 2
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: -1165.30637913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1799 -2.8484 -1.6426 3.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0888 -169.7025 -160.7135 -5.2162 4.9747 0.7882

JOB |

Energies

Energy Value Units
SCF Done: -1165.30639617 Eh
Zero-point correction 0.403265 Eh
Thermal correction to Energy 0.427951 Eh
Thermal correction to Enthalpy 0.428896 Eh
Thermal correction to Gibbs Free Energy 0.345949 Eh
Sum of electronic and zero-point Energies -1164.903131 Eh
Sum of electronic and thermal Energies -1164.878445 Eh
Sum of electronic and thermal Enthalpies -1164.877500 Eh
Sum of electronic and thermal Free Energies -1164.960448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9808 2.8213 -1.8116 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8653 -169.8400 -160.7054 -2.3854 -4.7073 -0.6037

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