GENERAL INFO

Title: 000214950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2
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: -881.212824561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5561 -0.1791 0.0883 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9535 -122.9419 -126.1762 -0.7689 -1.4249 5.3685

JOB |

Energies

Energy Value Units
SCF Done: -881.212783925 Eh
Zero-point correction 0.322968 Eh
Thermal correction to Energy 0.341687 Eh
Thermal correction to Enthalpy 0.342631 Eh
Thermal correction to Gibbs Free Energy 0.271692 Eh
Sum of electronic and zero-point Energies -880.889816 Eh
Sum of electronic and thermal Energies -880.871097 Eh
Sum of electronic and thermal Enthalpies -880.870153 Eh
Sum of electronic and thermal Free Energies -880.941092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5436 0.1661 -0.3141 3.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8782 -119.9879 -128.9397 0.8039 2.3518 3.2630

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