GENERAL INFO

Title: 000002378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -957.335813351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2806 4.6110 -0.1384 4.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2575 -149.7567 -134.7359 16.6711 -2.2360 -2.4831

JOB |

Energies

Energy Value Units
SCF Done: -957.335790402 Eh
Zero-point correction 0.335813 Eh
Thermal correction to Energy 0.354988 Eh
Thermal correction to Enthalpy 0.355932 Eh
Thermal correction to Gibbs Free Energy 0.285067 Eh
Sum of electronic and zero-point Energies -956.999977 Eh
Sum of electronic and thermal Energies -956.980803 Eh
Sum of electronic and thermal Enthalpies -956.979859 Eh
Sum of electronic and thermal Free Energies -957.050723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3047 -4.6063 0.0149 4.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3669 -149.4123 -134.9117 -16.7741 1.7037 -2.8091

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