GENERAL INFO

Title: 000259945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2
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: -954.985674602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1811 1.6982 -1.1472 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7119 -120.6776 -141.1601 -9.7154 6.0646 -8.6835

JOB |

Energies

Energy Value Units
SCF Done: -954.985649424 Eh
Zero-point correction 0.292286 Eh
Thermal correction to Energy 0.309371 Eh
Thermal correction to Enthalpy 0.310315 Eh
Thermal correction to Gibbs Free Energy 0.246384 Eh
Sum of electronic and zero-point Energies -954.693363 Eh
Sum of electronic and thermal Energies -954.676279 Eh
Sum of electronic and thermal Enthalpies -954.675334 Eh
Sum of electronic and thermal Free Energies -954.739265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1260 1.9975 0.7469 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8504 -118.2191 -144.1849 11.3653 3.7377 2.6170

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