GENERAL INFO

Title: 000244805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33N3O
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: -1096.16821167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6269 -1.3458 1.4329 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5348 -160.4909 -159.3337 -1.6160 -8.8154 2.0395

JOB |

Energies

Energy Value Units
SCF Done: -1096.16821505 Eh
Zero-point correction 0.515241 Eh
Thermal correction to Energy 0.539296 Eh
Thermal correction to Enthalpy 0.540240 Eh
Thermal correction to Gibbs Free Energy 0.464844 Eh
Sum of electronic and zero-point Energies -1095.652975 Eh
Sum of electronic and thermal Energies -1095.628919 Eh
Sum of electronic and thermal Enthalpies -1095.627975 Eh
Sum of electronic and thermal Free Energies -1095.703371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 1.3732 -1.4045 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8559 -160.5629 -159.3615 1.6310 8.5694 1.9302

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