GENERAL INFO

Title: 000290950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -864.050406314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7495 -0.1198 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5437 -111.5040 -133.4442 -0.0001 -0.0014 -1.8152

JOB |

Energies

Energy Value Units
SCF Done: -864.050410045 Eh
Zero-point correction 0.316517 Eh
Thermal correction to Energy 0.332543 Eh
Thermal correction to Enthalpy 0.333487 Eh
Thermal correction to Gibbs Free Energy 0.273298 Eh
Sum of electronic and zero-point Energies -863.733893 Eh
Sum of electronic and thermal Energies -863.717868 Eh
Sum of electronic and thermal Enthalpies -863.716923 Eh
Sum of electronic and thermal Free Energies -863.777112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7485 -0.1413 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5435 -111.6818 -133.4703 0.0000 0.0000 -1.6395

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