GENERAL INFO

Title: 000154007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97943
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: -862.838286918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 2.6190 0.0132 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6079 -118.5800 -134.6702 -1.2285 -0.5269 -0.3978

JOB |

Energies

Energy Value Units
SCF Done: -862.838288015 Eh
Zero-point correction 0.293329 Eh
Thermal correction to Energy 0.308984 Eh
Thermal correction to Enthalpy 0.309928 Eh
Thermal correction to Gibbs Free Energy 0.250463 Eh
Sum of electronic and zero-point Energies -862.544959 Eh
Sum of electronic and thermal Energies -862.529304 Eh
Sum of electronic and thermal Enthalpies -862.528360 Eh
Sum of electronic and thermal Free Energies -862.587825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -2.6099 0.0226 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7216 -118.7693 -134.6741 -0.8161 0.4902 0.3473

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