GENERAL INFO

Title: 000035388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -994.225580798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6501 -0.0298 -2.5350 2.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6854 -130.5187 -145.1232 -4.7171 -13.0815 -3.7482

JOB |

Energies

Energy Value Units
SCF Done: -994.225549728 Eh
Zero-point correction 0.320568 Eh
Thermal correction to Energy 0.338751 Eh
Thermal correction to Enthalpy 0.339696 Eh
Thermal correction to Gibbs Free Energy 0.272751 Eh
Sum of electronic and zero-point Energies -993.904981 Eh
Sum of electronic and thermal Energies -993.886798 Eh
Sum of electronic and thermal Enthalpies -993.885854 Eh
Sum of electronic and thermal Free Energies -993.952799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6823 -0.0461 -2.5259 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3636 -129.2309 -145.8437 -0.7303 13.5947 0.1426

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