GENERAL INFO

Title: 000089198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -921.678836258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4666 2.1804 -0.4770 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8755 -122.9683 -142.9025 -6.4823 0.5241 -6.1758

JOB |

Energies

Energy Value Units
SCF Done: -921.678851497 Eh
Zero-point correction 0.370953 Eh
Thermal correction to Energy 0.392139 Eh
Thermal correction to Enthalpy 0.393083 Eh
Thermal correction to Gibbs Free Energy 0.320436 Eh
Sum of electronic and zero-point Energies -921.307899 Eh
Sum of electronic and thermal Energies -921.286713 Eh
Sum of electronic and thermal Enthalpies -921.285768 Eh
Sum of electronic and thermal Free Energies -921.358416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3801 2.5005 0.0560 7.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2688 -122.1454 -144.4836 -6.3569 -0.2527 -2.3464

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