GENERAL INFO

Title: 000116997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.144118031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2284 -1.7407 -0.2645 4.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1375 -86.1198 -109.3918 5.5031 0.5778 -10.6832

JOB |

Energies

Energy Value Units
SCF Done: -825.144130372 Eh
Zero-point correction 0.299112 Eh
Thermal correction to Energy 0.315166 Eh
Thermal correction to Enthalpy 0.316110 Eh
Thermal correction to Gibbs Free Energy 0.254069 Eh
Sum of electronic and zero-point Energies -824.845018 Eh
Sum of electronic and thermal Energies -824.828964 Eh
Sum of electronic and thermal Enthalpies -824.828020 Eh
Sum of electronic and thermal Free Energies -824.890062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1947 -1.8137 -0.5171 4.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3437 -84.4134 -110.8550 5.9182 2.1568 -8.5661

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