GENERAL INFO

Title: 000239058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.894309929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 0.3897 -0.9626 1.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2182 -112.2095 -111.1467 0.9735 -4.7707 -0.7387

JOB |

Energies

Energy Value Units
SCF Done: -803.894320073 Eh
Zero-point correction 0.289524 Eh
Thermal correction to Energy 0.305983 Eh
Thermal correction to Enthalpy 0.306927 Eh
Thermal correction to Gibbs Free Energy 0.243474 Eh
Sum of electronic and zero-point Energies -803.604796 Eh
Sum of electronic and thermal Energies -803.588338 Eh
Sum of electronic and thermal Enthalpies -803.587393 Eh
Sum of electronic and thermal Free Energies -803.650846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -0.3704 -0.9552 1.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3804 -111.8772 -111.3164 1.3360 4.6046 1.2918

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