GENERAL INFO

Title: 000022743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16509
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: -862.762806323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4429 4.2913 0.0012 4.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1865 -144.6018 -109.7044 2.7701 0.0188 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -862.762754950 Eh
Zero-point correction 0.287349 Eh
Thermal correction to Energy 0.303234 Eh
Thermal correction to Enthalpy 0.304178 Eh
Thermal correction to Gibbs Free Energy 0.242887 Eh
Sum of electronic and zero-point Energies -862.475406 Eh
Sum of electronic and thermal Energies -862.459521 Eh
Sum of electronic and thermal Enthalpies -862.458577 Eh
Sum of electronic and thermal Free Energies -862.519868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1887 4.3687 0.0015 4.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0217 -145.0342 -109.7052 -0.8999 0.0192 -0.0357

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