GENERAL INFO

Title: 000189713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -862.799141800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9621 -4.4675 -0.0668 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7633 -122.8677 -134.6904 2.0542 0.3780 0.1620

JOB |

Energies

Energy Value Units
SCF Done: -862.799092472 Eh
Zero-point correction 0.291309 Eh
Thermal correction to Energy 0.307627 Eh
Thermal correction to Enthalpy 0.308572 Eh
Thermal correction to Gibbs Free Energy 0.247251 Eh
Sum of electronic and zero-point Energies -862.507784 Eh
Sum of electronic and thermal Energies -862.491465 Eh
Sum of electronic and thermal Enthalpies -862.490521 Eh
Sum of electronic and thermal Free Energies -862.551841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1528 -4.2919 0.0007 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2214 -123.4877 -134.6949 -0.4197 -0.0556 0.0316

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