GENERAL INFO

Title: 000206827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123827
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: -765.859443817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3681 0.0006 0.5962 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1106 -107.0051 -110.8058 7.0465 -1.3126 3.3955

JOB |

Energies

Energy Value Units
SCF Done: -765.859490177 Eh
Zero-point correction 0.286426 Eh
Thermal correction to Energy 0.301170 Eh
Thermal correction to Enthalpy 0.302114 Eh
Thermal correction to Gibbs Free Energy 0.244378 Eh
Sum of electronic and zero-point Energies -765.573064 Eh
Sum of electronic and thermal Energies -765.558320 Eh
Sum of electronic and thermal Enthalpies -765.557376 Eh
Sum of electronic and thermal Free Energies -765.615112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3848 0.1932 0.4480 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1637 -105.6757 -112.4954 6.1659 -2.1841 2.2431

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