GENERAL INFO

Title: 000273737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25NO2
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: -1171.27021227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0407 0.9577 1.6965 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4356 -155.5292 -150.5450 2.7904 -8.8751 -4.5412

JOB |

Energies

Energy Value Units
SCF Done: -1171.27007415 Eh
Zero-point correction 0.433822 Eh
Thermal correction to Energy 0.458548 Eh
Thermal correction to Enthalpy 0.459492 Eh
Thermal correction to Gibbs Free Energy 0.377854 Eh
Sum of electronic and zero-point Energies -1170.836252 Eh
Sum of electronic and thermal Energies -1170.811526 Eh
Sum of electronic and thermal Enthalpies -1170.810582 Eh
Sum of electronic and thermal Free Energies -1170.892220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 1.4802 -1.6389 2.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3194 -156.8862 -157.3597 -2.3806 -9.7443 4.5543

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