GENERAL INFO

Title: 000163704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2
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: -925.247182008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 -2.0922 -0.2151 2.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6523 -132.8206 -139.7415 -3.4820 -3.9987 -2.1800

JOB |

Energies

Energy Value Units
SCF Done: -925.247153343 Eh
Zero-point correction 0.440535 Eh
Thermal correction to Energy 0.462929 Eh
Thermal correction to Enthalpy 0.463873 Eh
Thermal correction to Gibbs Free Energy 0.388489 Eh
Sum of electronic and zero-point Energies -924.806619 Eh
Sum of electronic and thermal Energies -924.784225 Eh
Sum of electronic and thermal Enthalpies -924.783280 Eh
Sum of electronic and thermal Free Energies -924.858665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8862 -2.1037 0.3034 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9864 -133.0887 -139.9167 3.5694 -4.3551 2.0138

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