GENERAL INFO

Title: 000215858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O
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: -1153.79139926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -2.8135 -2.1097 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5017 -169.9695 -157.6027 -2.1093 -4.0599 -6.0477

JOB |

Energies

Energy Value Units
SCF Done: -1153.79120153 Eh
Zero-point correction 0.495609 Eh
Thermal correction to Energy 0.519614 Eh
Thermal correction to Enthalpy 0.520558 Eh
Thermal correction to Gibbs Free Energy 0.439290 Eh
Sum of electronic and zero-point Energies -1153.295593 Eh
Sum of electronic and thermal Energies -1153.271588 Eh
Sum of electronic and thermal Enthalpies -1153.270644 Eh
Sum of electronic and thermal Free Energies -1153.351911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 2.4652 -2.5408 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8903 -168.2420 -159.4416 -1.8191 3.4361 7.7744

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