GENERAL INFO

Title: 000242968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.646694363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 2.7426 2.2013 3.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6851 -99.8966 -100.4393 -0.7816 -5.2710 9.0701

JOB |

Energies

Energy Value Units
SCF Done: -726.646659978 Eh
Zero-point correction 0.256093 Eh
Thermal correction to Energy 0.270871 Eh
Thermal correction to Enthalpy 0.271815 Eh
Thermal correction to Gibbs Free Energy 0.214546 Eh
Sum of electronic and zero-point Energies -726.390567 Eh
Sum of electronic and thermal Energies -726.375789 Eh
Sum of electronic and thermal Enthalpies -726.374845 Eh
Sum of electronic and thermal Free Energies -726.432114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 3.4831 0.6738 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2332 -92.7776 -108.2254 -3.3745 -3.4957 4.5459

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