GENERAL INFO

Title: 000290996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N
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: -825.929553840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4806 1.7390 -0.5084 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2720 -105.1601 -123.7030 -0.9076 0.7997 -0.4119

JOB |

Energies

Energy Value Units
SCF Done: -825.929545986 Eh
Zero-point correction 0.306352 Eh
Thermal correction to Energy 0.323736 Eh
Thermal correction to Enthalpy 0.324680 Eh
Thermal correction to Gibbs Free Energy 0.257851 Eh
Sum of electronic and zero-point Energies -825.623194 Eh
Sum of electronic and thermal Energies -825.605810 Eh
Sum of electronic and thermal Enthalpies -825.604866 Eh
Sum of electronic and thermal Free Energies -825.671695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 1.6965 0.2728 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0804 -105.6177 -123.4617 1.5376 0.5953 -2.0736

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