GENERAL INFO

Title: 000220666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O2
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: -1226.63068964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -8.4295 -1.8856 8.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6508 -161.4343 -175.0613 -0.1102 6.8296 -15.8408

JOB |

Energies

Energy Value Units
SCF Done: -1226.63063173 Eh
Zero-point correction 0.451883 Eh
Thermal correction to Energy 0.478143 Eh
Thermal correction to Enthalpy 0.479087 Eh
Thermal correction to Gibbs Free Energy 0.390422 Eh
Sum of electronic and zero-point Energies -1226.178749 Eh
Sum of electronic and thermal Energies -1226.152489 Eh
Sum of electronic and thermal Enthalpies -1226.151545 Eh
Sum of electronic and thermal Free Energies -1226.240209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8344 8.3987 -0.8843 8.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4598 -162.8647 -171.6554 1.9822 -8.8834 14.8830

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