GENERAL INFO

Title: 000149095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84315
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: -862.869173237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 2.0388 -0.0215 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6877 -101.0395 -135.9412 -4.1765 2.2642 0.3070

JOB |

Energies

Energy Value Units
SCF Done: -862.869183121 Eh
Zero-point correction 0.293550 Eh
Thermal correction to Energy 0.309670 Eh
Thermal correction to Enthalpy 0.310614 Eh
Thermal correction to Gibbs Free Energy 0.250562 Eh
Sum of electronic and zero-point Energies -862.575634 Eh
Sum of electronic and thermal Energies -862.559514 Eh
Sum of electronic and thermal Enthalpies -862.558569 Eh
Sum of electronic and thermal Free Energies -862.618622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 2.0410 0.0470 2.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3703 -101.1927 -135.9727 4.5754 2.1559 0.0150

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