GENERAL INFO

Title: 000202470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 1
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: -1059.27342662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4406 0.7479 0.4648 1.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7675 -153.0748 -149.1891 -0.1214 5.4437 4.0478

JOB |

Energies

Energy Value Units
SCF Done: -1059.27329411 Eh
Zero-point correction 0.445166 Eh
Thermal correction to Energy 0.468930 Eh
Thermal correction to Enthalpy 0.469874 Eh
Thermal correction to Gibbs Free Energy 0.386821 Eh
Sum of electronic and zero-point Energies -1058.828128 Eh
Sum of electronic and thermal Energies -1058.804364 Eh
Sum of electronic and thermal Enthalpies -1058.803420 Eh
Sum of electronic and thermal Free Energies -1058.886473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4923 -0.0219 -0.7915 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0075 -153.8505 -147.6359 4.9999 3.2392 2.4655

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