GENERAL INFO

Title: 000124490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90804
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: -862.830305816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 1.1449 -0.0289 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0565 -104.9487 -137.9422 0.7922 0.0811 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -862.830305740 Eh
Zero-point correction 0.291625 Eh
Thermal correction to Energy 0.308151 Eh
Thermal correction to Enthalpy 0.309095 Eh
Thermal correction to Gibbs Free Energy 0.246085 Eh
Sum of electronic and zero-point Energies -862.538681 Eh
Sum of electronic and thermal Energies -862.522155 Eh
Sum of electronic and thermal Enthalpies -862.521211 Eh
Sum of electronic and thermal Free Energies -862.584221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -1.1443 0.0050 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0350 -104.9293 -137.9555 -0.8163 0.0313 0.0394

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