GENERAL INFO

Title: 000180555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106674
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: -880.091925067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2432 -101.0800 -137.4474 11.0731 0.0756 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -880.091936923 Eh
Zero-point correction 0.302628 Eh
Thermal correction to Energy 0.318449 Eh
Thermal correction to Enthalpy 0.319394 Eh
Thermal correction to Gibbs Free Energy 0.259947 Eh
Sum of electronic and zero-point Energies -879.789308 Eh
Sum of electronic and thermal Energies -879.773488 Eh
Sum of electronic and thermal Enthalpies -879.772543 Eh
Sum of electronic and thermal Free Energies -879.831990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8231 -101.4993 -137.4479 -11.4038 0.0086 -0.0011

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