GENERAL INFO

Title: 000246293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.682410543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4300 1.7829 -0.5613 7.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8749 -98.6271 -116.6466 -4.9440 0.5127 -8.4362

JOB |

Energies

Energy Value Units
SCF Done: -764.682425595 Eh
Zero-point correction 0.261742 Eh
Thermal correction to Energy 0.277236 Eh
Thermal correction to Enthalpy 0.278180 Eh
Thermal correction to Gibbs Free Energy 0.217575 Eh
Sum of electronic and zero-point Energies -764.420684 Eh
Sum of electronic and thermal Energies -764.405190 Eh
Sum of electronic and thermal Enthalpies -764.404246 Eh
Sum of electronic and thermal Free Energies -764.464851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3605 -2.1265 0.0209 7.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0113 -95.9857 -119.7084 -4.6687 0.3703 2.7477

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