GENERAL INFO

Title: 000184646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -958.599833913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3924 0.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0456 -115.9134 -150.0974 12.8532 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -958.599823428 Eh
Zero-point correction 0.359378 Eh
Thermal correction to Energy 0.379188 Eh
Thermal correction to Enthalpy 0.380132 Eh
Thermal correction to Gibbs Free Energy 0.311052 Eh
Sum of electronic and zero-point Energies -958.240446 Eh
Sum of electronic and thermal Energies -958.220636 Eh
Sum of electronic and thermal Enthalpies -958.219691 Eh
Sum of electronic and thermal Free Energies -958.288771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3923 0.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8931 -117.0653 -150.1193 -13.4225 -0.0004 0.0001

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