GENERAL INFO

Title: 000156894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -960.940138584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 -1.0996 0.0833 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2185 -127.5858 -145.9030 -0.0462 2.2538 4.6117

JOB |

Energies

Energy Value Units
SCF Done: -960.940048362 Eh
Zero-point correction 0.404803 Eh
Thermal correction to Energy 0.424297 Eh
Thermal correction to Enthalpy 0.425241 Eh
Thermal correction to Gibbs Free Energy 0.355557 Eh
Sum of electronic and zero-point Energies -960.535245 Eh
Sum of electronic and thermal Energies -960.515751 Eh
Sum of electronic and thermal Enthalpies -960.514807 Eh
Sum of electronic and thermal Free Energies -960.584491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5435 -1.0382 0.3595 2.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4178 -126.7277 -146.7305 0.4995 2.4596 1.6201

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