GENERAL INFO

Title: 000287592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.881554220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3076 2.9034 0.0256 5.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7466 -110.0301 -111.0734 -15.1218 -0.2019 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -765.881554252 Eh
Zero-point correction 0.284808 Eh
Thermal correction to Energy 0.300765 Eh
Thermal correction to Enthalpy 0.301709 Eh
Thermal correction to Gibbs Free Energy 0.238481 Eh
Sum of electronic and zero-point Energies -765.596746 Eh
Sum of electronic and thermal Energies -765.580789 Eh
Sum of electronic and thermal Enthalpies -765.579845 Eh
Sum of electronic and thermal Free Energies -765.643073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2946 -2.9225 -0.0246 5.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0980 -110.2799 -111.0729 -15.3842 -0.0437 -0.0077

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