GENERAL INFO

Title: 000268758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -863.983844623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3037 -1.4671 -0.1820 2.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2341 -112.8236 -139.8331 -4.6905 -0.6425 3.5342

JOB |

Energies

Energy Value Units
SCF Done: -863.983839289 Eh
Zero-point correction 0.311693 Eh
Thermal correction to Energy 0.330021 Eh
Thermal correction to Enthalpy 0.330965 Eh
Thermal correction to Gibbs Free Energy 0.261884 Eh
Sum of electronic and zero-point Energies -863.672147 Eh
Sum of electronic and thermal Energies -863.653818 Eh
Sum of electronic and thermal Enthalpies -863.652874 Eh
Sum of electronic and thermal Free Energies -863.721955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3006 -1.4834 0.0052 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2287 -112.4268 -140.2879 -4.7443 0.0433 0.0312

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