GENERAL INFO

Title: 000241472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H23NO2
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: -1284.27503897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 3.8841 0.7022 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2675 -162.4870 -168.7400 0.7004 8.6469 -5.5993

JOB |

Energies

Energy Value Units
SCF Done: -1284.27509263 Eh
Zero-point correction 0.429526 Eh
Thermal correction to Energy 0.455058 Eh
Thermal correction to Enthalpy 0.456002 Eh
Thermal correction to Gibbs Free Energy 0.372512 Eh
Sum of electronic and zero-point Energies -1283.845566 Eh
Sum of electronic and thermal Energies -1283.820035 Eh
Sum of electronic and thermal Enthalpies -1283.819091 Eh
Sum of electronic and thermal Free Energies -1283.902581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1765 -3.8391 -0.9961 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3732 -168.3338 -162.8804 4.1494 -7.2489 6.1564

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