GENERAL INFO

Title: 000213624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O2
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: -1205.75566700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8662 0.3316 0.7023 4.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4639 -160.9040 -160.6335 17.1048 21.7051 -3.0468

JOB |

Energies

Energy Value Units
SCF Done: -1205.75566586 Eh
Zero-point correction 0.456737 Eh
Thermal correction to Energy 0.482287 Eh
Thermal correction to Enthalpy 0.483231 Eh
Thermal correction to Gibbs Free Energy 0.396429 Eh
Sum of electronic and zero-point Energies -1205.298929 Eh
Sum of electronic and thermal Energies -1205.273379 Eh
Sum of electronic and thermal Enthalpies -1205.272435 Eh
Sum of electronic and thermal Free Energies -1205.359237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8332 -0.0051 0.9600 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5318 -158.6931 -164.2770 9.5564 25.5249 -2.3457

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