GENERAL INFO

Title: 000215120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O3
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: -1241.59490472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9394 -2.3581 -0.7236 4.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9627 -150.0638 -160.9712 0.4050 -5.1101 4.5197

JOB |

Energies

Energy Value Units
SCF Done: -1241.59490132 Eh
Zero-point correction 0.431816 Eh
Thermal correction to Energy 0.456924 Eh
Thermal correction to Enthalpy 0.457869 Eh
Thermal correction to Gibbs Free Energy 0.374236 Eh
Sum of electronic and zero-point Energies -1241.163085 Eh
Sum of electronic and thermal Energies -1241.137977 Eh
Sum of electronic and thermal Enthalpies -1241.137033 Eh
Sum of electronic and thermal Free Energies -1241.220666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9887 2.3302 0.5149 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5327 -149.9741 -161.6529 0.4502 5.5081 3.6761

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