GENERAL INFO

Title: 000145343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4
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: -1034.65161597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0020 0.0013 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3870 -143.5934 -143.5740 -0.0722 0.0200 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1034.65163343 Eh
Zero-point correction 0.445523 Eh
Thermal correction to Energy 0.472455 Eh
Thermal correction to Enthalpy 0.473399 Eh
Thermal correction to Gibbs Free Energy 0.389698 Eh
Sum of electronic and zero-point Energies -1034.206110 Eh
Sum of electronic and thermal Energies -1034.179179 Eh
Sum of electronic and thermal Enthalpies -1034.178235 Eh
Sum of electronic and thermal Free Energies -1034.261936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0013 -0.0019 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3866 -143.5740 -143.5927 -0.0229 0.0013 0.0002

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