GENERAL INFO

Title: 000288631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N
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: -862.830752168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4990 1.3463 -0.5695 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9235 -107.4418 -125.6081 -3.4189 3.7790 -8.4347

JOB |

Energies

Energy Value Units
SCF Done: -862.830766310 Eh
Zero-point correction 0.293162 Eh
Thermal correction to Energy 0.309251 Eh
Thermal correction to Enthalpy 0.310196 Eh
Thermal correction to Gibbs Free Energy 0.248227 Eh
Sum of electronic and zero-point Energies -862.537604 Eh
Sum of electronic and thermal Energies -862.521515 Eh
Sum of electronic and thermal Enthalpies -862.520571 Eh
Sum of electronic and thermal Free Energies -862.582539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -1.4317 0.5799 1.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9860 -111.1194 -125.8516 7.2511 -6.1633 -6.6512

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