GENERAL INFO

Title: 000241392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO3
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: -1206.01565267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5038 -0.4184 0.7310 3.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3230 -148.9595 -159.4002 -13.1560 12.6424 -6.5916

JOB |

Energies

Energy Value Units
SCF Done: -1206.01563926 Eh
Zero-point correction 0.387832 Eh
Thermal correction to Energy 0.411467 Eh
Thermal correction to Enthalpy 0.412412 Eh
Thermal correction to Gibbs Free Energy 0.331632 Eh
Sum of electronic and zero-point Energies -1205.627807 Eh
Sum of electronic and thermal Energies -1205.604172 Eh
Sum of electronic and thermal Enthalpies -1205.603228 Eh
Sum of electronic and thermal Free Energies -1205.684007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7304 -3.1610 0.0277 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5902 -138.7206 -164.6691 7.9329 3.8118 -9.3727

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