GENERAL INFO

Title: 000273505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.40453436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 2.8502 5.0245 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6545 -146.3727 -139.3150 -6.6311 -9.5387 5.6704

JOB |

Energies

Energy Value Units
SCF Done: -1016.40438092 Eh
Zero-point correction 0.427845 Eh
Thermal correction to Energy 0.452143 Eh
Thermal correction to Enthalpy 0.453087 Eh
Thermal correction to Gibbs Free Energy 0.372495 Eh
Sum of electronic and zero-point Energies -1015.976536 Eh
Sum of electronic and thermal Energies -1015.952238 Eh
Sum of electronic and thermal Enthalpies -1015.951294 Eh
Sum of electronic and thermal Free Energies -1016.031886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5066 -4.7450 -3.2912 5.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1183 -139.7302 -145.9455 -10.0879 -7.3867 6.0180

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