GENERAL INFO

Title: 000044340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -825.988994682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7034 -2.0779 0.0675 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0875 -110.9843 -128.8027 2.8576 -0.4292 -1.1887

JOB |

Energies

Energy Value Units
SCF Done: -825.988990717 Eh
Zero-point correction 0.306933 Eh
Thermal correction to Energy 0.324268 Eh
Thermal correction to Enthalpy 0.325212 Eh
Thermal correction to Gibbs Free Energy 0.262060 Eh
Sum of electronic and zero-point Energies -825.682058 Eh
Sum of electronic and thermal Energies -825.664723 Eh
Sum of electronic and thermal Enthalpies -825.663779 Eh
Sum of electronic and thermal Free Energies -825.726930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7307 -2.0555 -0.0552 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2202 -111.0495 -128.8218 -3.0823 -0.3162 1.0512

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