GENERAL INFO

Title: 000282327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2
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: -957.285317617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 0.2626 -2.9348 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6519 -135.7664 -133.9529 -1.2371 -1.8890 -0.2456

JOB |

Energies

Energy Value Units
SCF Done: -957.285345066 Eh
Zero-point correction 0.333549 Eh
Thermal correction to Energy 0.352915 Eh
Thermal correction to Enthalpy 0.353860 Eh
Thermal correction to Gibbs Free Energy 0.281838 Eh
Sum of electronic and zero-point Energies -956.951796 Eh
Sum of electronic and thermal Energies -956.932430 Eh
Sum of electronic and thermal Enthalpies -956.931486 Eh
Sum of electronic and thermal Free Energies -957.003507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1790 0.1886 2.9420 2.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2549 -135.2062 -133.9087 3.5906 1.7211 0.0921

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