GENERAL INFO

Title: 000114139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -942.025271379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.4312 0.5146 -1.4602 21.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
178.3139 -99.0120 -123.1259 -20.6044 -4.1233 -7.9446

JOB |

Energies

Energy Value Units
SCF Done: -942.025185445 Eh
Zero-point correction 0.456914 Eh
Thermal correction to Energy 0.479244 Eh
Thermal correction to Enthalpy 0.480188 Eh
Thermal correction to Gibbs Free Energy 0.403882 Eh
Sum of electronic and zero-point Energies -941.568272 Eh
Sum of electronic and thermal Energies -941.545941 Eh
Sum of electronic and thermal Enthalpies -941.544997 Eh
Sum of electronic and thermal Free Energies -941.621303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0767 1.1078 1.1013 18.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
164.8878 -97.7245 -124.7839 17.4391 -0.6605 5.2711

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