GENERAL INFO

Title: 000095937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -919.267942993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2149 2.6482 0.9633 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3886 -126.1858 -129.9856 4.2817 1.8007 6.8855

JOB |

Energies

Energy Value Units
SCF Done: -919.267941527 Eh
Zero-point correction 0.329682 Eh
Thermal correction to Energy 0.348182 Eh
Thermal correction to Enthalpy 0.349126 Eh
Thermal correction to Gibbs Free Energy 0.280359 Eh
Sum of electronic and zero-point Energies -918.938260 Eh
Sum of electronic and thermal Energies -918.919760 Eh
Sum of electronic and thermal Enthalpies -918.918815 Eh
Sum of electronic and thermal Free Energies -918.987582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -2.6571 -0.9628 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6196 -127.0000 -130.0052 -4.0840 -2.3607 6.6730

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