GENERAL INFO

Title: 000215402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O2
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: -1166.51972304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 0.3487 0.0594 0.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1870 -161.0532 -157.9364 -15.5271 30.3942 3.1636

JOB |

Energies

Energy Value Units
SCF Done: -1166.51959229 Eh
Zero-point correction 0.429450 Eh
Thermal correction to Energy 0.453378 Eh
Thermal correction to Enthalpy 0.454322 Eh
Thermal correction to Gibbs Free Energy 0.372811 Eh
Sum of electronic and zero-point Energies -1166.090142 Eh
Sum of electronic and thermal Energies -1166.066214 Eh
Sum of electronic and thermal Enthalpies -1166.065270 Eh
Sum of electronic and thermal Free Energies -1166.146781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 -0.1305 -0.2882 0.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1330 -157.6548 -158.3379 33.9413 1.8840 -5.2564

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