GENERAL INFO

Title: 000284043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H35N3
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: -1022.14795715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3119 -0.0828 -1.2293 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4522 -140.3295 -160.1459 0.3993 0.7476 -0.6393

JOB |

Energies

Energy Value Units
SCF Done: -1022.14792195 Eh
Zero-point correction 0.527275 Eh
Thermal correction to Energy 0.554959 Eh
Thermal correction to Enthalpy 0.555903 Eh
Thermal correction to Gibbs Free Energy 0.465005 Eh
Sum of electronic and zero-point Energies -1021.620647 Eh
Sum of electronic and thermal Energies -1021.592963 Eh
Sum of electronic and thermal Enthalpies -1021.592019 Eh
Sum of electronic and thermal Free Energies -1021.682917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 0.8544 1.1709 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8647 -141.4436 -160.2879 -3.6542 0.2943 -0.3756

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