GENERAL INFO

Title: 000147165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -726.617820748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5676 -4.3462 0.0035 5.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3743 -91.4348 -105.2320 3.3770 -0.0077 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -726.617768335 Eh
Zero-point correction 0.254702 Eh
Thermal correction to Energy 0.269327 Eh
Thermal correction to Enthalpy 0.270271 Eh
Thermal correction to Gibbs Free Energy 0.212851 Eh
Sum of electronic and zero-point Energies -726.363066 Eh
Sum of electronic and thermal Energies -726.348441 Eh
Sum of electronic and thermal Enthalpies -726.347497 Eh
Sum of electronic and thermal Free Energies -726.404918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 4.1478 -0.0011 5.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7579 -92.7150 -105.2332 3.0824 0.0051 0.0072

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