GENERAL INFO

Title: 000035407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24484
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: -994.230490450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1306 -0.9090 0.0393 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6413 -123.6592 -145.0567 1.9687 5.0086 3.7020

JOB |

Energies

Energy Value Units
SCF Done: -994.230534934 Eh
Zero-point correction 0.320746 Eh
Thermal correction to Energy 0.338827 Eh
Thermal correction to Enthalpy 0.339771 Eh
Thermal correction to Gibbs Free Energy 0.273435 Eh
Sum of electronic and zero-point Energies -993.909789 Eh
Sum of electronic and thermal Energies -993.891708 Eh
Sum of electronic and thermal Enthalpies -993.890764 Eh
Sum of electronic and thermal Free Energies -993.957099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6018 -1.9016 -0.4933 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6629 -127.1116 -144.7863 -7.4835 4.4844 2.7608

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