GENERAL INFO

Title: 000225516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3
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: -943.679439343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4015 1.8764 2.3006 5.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9485 -123.9492 -143.6853 -2.3019 -1.3018 -1.9801

JOB |

Energies

Energy Value Units
SCF Done: -943.679336359 Eh
Zero-point correction 0.469912 Eh
Thermal correction to Energy 0.495492 Eh
Thermal correction to Enthalpy 0.496437 Eh
Thermal correction to Gibbs Free Energy 0.411296 Eh
Sum of electronic and zero-point Energies -943.209424 Eh
Sum of electronic and thermal Energies -943.183844 Eh
Sum of electronic and thermal Enthalpies -943.182900 Eh
Sum of electronic and thermal Free Energies -943.268040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2867 -2.3446 2.0758 5.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5896 -125.1739 -143.4319 -5.7659 1.2265 3.1643

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