GENERAL INFO

Title: 000150464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99937
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: -726.600587705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7080 -4.0302 -0.5633 4.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4051 -92.5165 -109.2817 2.6535 -0.4235 2.0429

JOB |

Energies

Energy Value Units
SCF Done: -726.600602817 Eh
Zero-point correction 0.255382 Eh
Thermal correction to Energy 0.270262 Eh
Thermal correction to Enthalpy 0.271207 Eh
Thermal correction to Gibbs Free Energy 0.211861 Eh
Sum of electronic and zero-point Energies -726.345221 Eh
Sum of electronic and thermal Energies -726.330340 Eh
Sum of electronic and thermal Enthalpies -726.329396 Eh
Sum of electronic and thermal Free Energies -726.388741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4625 -3.4044 -0.5571 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0882 -91.8973 -109.2589 2.5688 -0.4866 2.1359

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