GENERAL INFO

Title: 000244806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O
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: -1094.95972395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -0.0097 -0.5931 1.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8750 -150.7644 -158.0616 7.2183 -4.4038 -0.7158

JOB |

Energies

Energy Value Units
SCF Done: -1094.95975984 Eh
Zero-point correction 0.491337 Eh
Thermal correction to Energy 0.515451 Eh
Thermal correction to Enthalpy 0.516395 Eh
Thermal correction to Gibbs Free Energy 0.439843 Eh
Sum of electronic and zero-point Energies -1094.468422 Eh
Sum of electronic and thermal Energies -1094.444309 Eh
Sum of electronic and thermal Enthalpies -1094.443365 Eh
Sum of electronic and thermal Free Energies -1094.519917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9290 0.0252 -0.5869 1.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0150 -150.8826 -158.0733 7.2689 4.5226 0.7413

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