GENERAL INFO

Title: 000148594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 1
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: -825.169265114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 -1.4619 0.0005 1.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8861 -82.1933 -116.9355 0.5505 -0.0001 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -825.169277484 Eh
Zero-point correction 0.299889 Eh
Thermal correction to Energy 0.315100 Eh
Thermal correction to Enthalpy 0.316045 Eh
Thermal correction to Gibbs Free Energy 0.257703 Eh
Sum of electronic and zero-point Energies -824.869388 Eh
Sum of electronic and thermal Energies -824.854177 Eh
Sum of electronic and thermal Enthalpies -824.853233 Eh
Sum of electronic and thermal Free Energies -824.911574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 -1.1882 -0.0004 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8207 -82.3450 -116.9357 0.0568 0.0002 -0.0091

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