GENERAL INFO

Title: 000129190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -959.760502105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3162 -2.2463 0.1210 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3430 -127.9351 -138.5665 0.4824 -3.0159 -3.2706

JOB |

Energies

Energy Value Units
SCF Done: -959.760485901 Eh
Zero-point correction 0.380571 Eh
Thermal correction to Energy 0.401015 Eh
Thermal correction to Enthalpy 0.401959 Eh
Thermal correction to Gibbs Free Energy 0.332616 Eh
Sum of electronic and zero-point Energies -959.379914 Eh
Sum of electronic and thermal Energies -959.359471 Eh
Sum of electronic and thermal Enthalpies -959.358527 Eh
Sum of electronic and thermal Free Energies -959.427870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 -2.2583 -0.0478 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3686 -127.4744 -138.7477 -0.5433 -2.9327 2.8968

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