GENERAL INFO

Title: 000149040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1
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: -863.972150201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 -0.0804 1.3964 1.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8436 -119.3218 -121.6471 -4.7044 8.7727 10.2010

JOB |

Energies

Energy Value Units
SCF Done: -863.972154444 Eh
Zero-point correction 0.313635 Eh
Thermal correction to Energy 0.330449 Eh
Thermal correction to Enthalpy 0.331393 Eh
Thermal correction to Gibbs Free Energy 0.267151 Eh
Sum of electronic and zero-point Energies -863.658519 Eh
Sum of electronic and thermal Energies -863.641706 Eh
Sum of electronic and thermal Enthalpies -863.640761 Eh
Sum of electronic and thermal Free Energies -863.705003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 -0.4292 -1.3348 1.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2605 -112.8835 -129.6447 0.9868 -8.3460 7.4859

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