GENERAL INFO

Title: 000051971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2
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: -880.055607530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1581 -0.0473 1.4975 1.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8895 -113.3492 -122.7311 0.3070 -2.8132 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -880.055605723 Eh
Zero-point correction 0.300362 Eh
Thermal correction to Energy 0.317561 Eh
Thermal correction to Enthalpy 0.318505 Eh
Thermal correction to Gibbs Free Energy 0.254209 Eh
Sum of electronic and zero-point Energies -879.755244 Eh
Sum of electronic and thermal Energies -879.738044 Eh
Sum of electronic and thermal Enthalpies -879.737100 Eh
Sum of electronic and thermal Free Energies -879.801396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 0.0441 1.4909 1.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0936 -113.3491 -122.7597 0.3035 2.6880 -0.0640

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