GENERAL INFO

Title: 000126539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.727399054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1828 -2.9778 -0.0569 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1808 -87.4721 -130.5287 9.8208 0.1702 -0.3953

JOB |

Energies

Energy Value Units
SCF Done: -919.727404587 Eh
Zero-point correction 0.344826 Eh
Thermal correction to Energy 0.363660 Eh
Thermal correction to Enthalpy 0.364604 Eh
Thermal correction to Gibbs Free Energy 0.298089 Eh
Sum of electronic and zero-point Energies -919.382578 Eh
Sum of electronic and thermal Energies -919.363745 Eh
Sum of electronic and thermal Enthalpies -919.362801 Eh
Sum of electronic and thermal Free Energies -919.429316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2886 -2.3166 0.2343 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1651 -89.1073 -130.4842 -7.5127 0.9141 -1.2655

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