GENERAL INFO

Title: 000280126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2
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: -994.193951152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9303 6.3974 0.0001 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1780 -155.8360 -127.7459 11.0065 -0.0033 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -994.193949045 Eh
Zero-point correction 0.317538 Eh
Thermal correction to Energy 0.335370 Eh
Thermal correction to Enthalpy 0.336314 Eh
Thermal correction to Gibbs Free Energy 0.270258 Eh
Sum of electronic and zero-point Energies -993.876411 Eh
Sum of electronic and thermal Energies -993.858579 Eh
Sum of electronic and thermal Enthalpies -993.857635 Eh
Sum of electronic and thermal Free Energies -993.923691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 6.4067 0.0019 6.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9861 -156.4874 -127.7458 -10.8350 -0.0061 -0.0279

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