GENERAL INFO

Title: 000224083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2
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: -919.285194686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1174 0.1755 0.1016 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5548 -123.2494 -136.2756 7.2404 -0.7337 -3.5430

JOB |

Energies

Energy Value Units
SCF Done: -919.285199200 Eh
Zero-point correction 0.328984 Eh
Thermal correction to Energy 0.348294 Eh
Thermal correction to Enthalpy 0.349238 Eh
Thermal correction to Gibbs Free Energy 0.280239 Eh
Sum of electronic and zero-point Energies -918.956216 Eh
Sum of electronic and thermal Energies -918.936905 Eh
Sum of electronic and thermal Enthalpies -918.935961 Eh
Sum of electronic and thermal Free Energies -919.004961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1089 -0.2760 0.1328 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7786 -122.3331 -136.6667 8.0222 -0.0442 2.6608

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