GENERAL INFO

Title: 000247140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151169
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: -765.856484328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 1.7969 0.0003 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0194 -99.5512 -108.8896 -0.0130 -6.1330 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -765.856618371 Eh
Zero-point correction 0.282214 Eh
Thermal correction to Energy 0.298483 Eh
Thermal correction to Enthalpy 0.299427 Eh
Thermal correction to Gibbs Free Energy 0.238015 Eh
Sum of electronic and zero-point Energies -765.574405 Eh
Sum of electronic and thermal Energies -765.558135 Eh
Sum of electronic and thermal Enthalpies -765.557191 Eh
Sum of electronic and thermal Free Energies -765.618604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7975 0.0003 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0390 -99.3036 -110.8664 -0.0012 5.4797 0.0010

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