GENERAL INFO

Title: 000148722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80025
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: -960.963090365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6605 1.2910 0.0252 5.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7529 -125.4210 -148.7597 -6.9758 -0.5222 1.6341

JOB |

Energies

Energy Value Units
SCF Done: -960.962879344 Eh
Zero-point correction 0.402083 Eh
Thermal correction to Energy 0.423165 Eh
Thermal correction to Enthalpy 0.424109 Eh
Thermal correction to Gibbs Free Energy 0.352324 Eh
Sum of electronic and zero-point Energies -960.560797 Eh
Sum of electronic and thermal Energies -960.539714 Eh
Sum of electronic and thermal Enthalpies -960.538770 Eh
Sum of electronic and thermal Free Energies -960.610555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7887 -0.4365 -0.0757 5.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3238 -128.1992 -148.8239 10.7980 0.3872 1.0602

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