GENERAL INFO

Title: 000216360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126674
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: -1094.91639170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8561 -1.9221 0.9383 2.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4085 -148.1271 -155.8961 10.2117 -3.6983 0.4824

JOB |

Energies

Energy Value Units
SCF Done: -1094.91633955 Eh
Zero-point correction 0.487717 Eh
Thermal correction to Energy 0.513814 Eh
Thermal correction to Enthalpy 0.514758 Eh
Thermal correction to Gibbs Free Energy 0.432800 Eh
Sum of electronic and zero-point Energies -1094.428623 Eh
Sum of electronic and thermal Energies -1094.402525 Eh
Sum of electronic and thermal Enthalpies -1094.401581 Eh
Sum of electronic and thermal Free Energies -1094.483540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1375 1.7593 0.9581 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0194 -151.2057 -155.8015 10.6075 3.7182 -0.8386

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