GENERAL INFO

Title: 000206159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124275
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: -1241.66559419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3894 -1.1900 -0.5408 3.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2785 -158.0002 -170.9973 7.1470 -15.5874 12.5226

JOB |

Energies

Energy Value Units
SCF Done: -1241.66558340 Eh
Zero-point correction 0.432675 Eh
Thermal correction to Energy 0.457734 Eh
Thermal correction to Enthalpy 0.458678 Eh
Thermal correction to Gibbs Free Energy 0.373127 Eh
Sum of electronic and zero-point Energies -1241.232908 Eh
Sum of electronic and thermal Energies -1241.207849 Eh
Sum of electronic and thermal Enthalpies -1241.206905 Eh
Sum of electronic and thermal Free Energies -1241.292457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4024 1.2158 0.3818 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8414 -154.5910 -174.7308 -4.9518 16.1680 10.2458

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