GENERAL INFO

Title: 000292265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181237
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: -765.876053223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5957 -1.4547 -0.4980 4.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0929 -104.1116 -109.7319 8.2191 -5.1115 0.8143

JOB |

Energies

Energy Value Units
SCF Done: -765.876035127 Eh
Zero-point correction 0.284056 Eh
Thermal correction to Energy 0.300189 Eh
Thermal correction to Enthalpy 0.301133 Eh
Thermal correction to Gibbs Free Energy 0.238814 Eh
Sum of electronic and zero-point Energies -765.591980 Eh
Sum of electronic and thermal Energies -765.575846 Eh
Sum of electronic and thermal Enthalpies -765.574902 Eh
Sum of electronic and thermal Free Energies -765.637221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7112 1.0949 0.3007 4.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7522 -102.5637 -111.2881 7.6133 5.0933 -0.5379

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