GENERAL INFO

Title: 000094642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.101964698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3630 -0.6163 -0.1459 6.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1046 -125.9279 -119.1147 1.1204 2.5825 -5.5183

JOB |

Energies

Energy Value Units
SCF Done: -960.101960390 Eh
Zero-point correction 0.388926 Eh
Thermal correction to Energy 0.411118 Eh
Thermal correction to Enthalpy 0.412062 Eh
Thermal correction to Gibbs Free Energy 0.336372 Eh
Sum of electronic and zero-point Energies -959.713034 Eh
Sum of electronic and thermal Energies -959.690842 Eh
Sum of electronic and thermal Enthalpies -959.689898 Eh
Sum of electronic and thermal Free Energies -959.765589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3050 -0.3368 0.0450 6.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7027 -126.8233 -117.8331 4.2838 -2.8546 4.3301

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