GENERAL INFO

Title: 000286089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24NP
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: -1285.39338211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9344 0.3450 3.2319 3.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2232 -141.3507 -147.5552 -2.7631 -3.9206 -0.5436

JOB |

Energies

Energy Value Units
SCF Done: -1285.39336516 Eh
Zero-point correction 0.401897 Eh
Thermal correction to Energy 0.425032 Eh
Thermal correction to Enthalpy 0.425976 Eh
Thermal correction to Gibbs Free Energy 0.345471 Eh
Sum of electronic and zero-point Energies -1284.991468 Eh
Sum of electronic and thermal Energies -1284.968334 Eh
Sum of electronic and thermal Enthalpies -1284.967389 Eh
Sum of electronic and thermal Free Energies -1285.047894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0250 -0.4738 2.6668 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0630 -143.3491 -144.3541 -3.3514 -3.4365 1.1080

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