GENERAL INFO

Title: 000280884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO3
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: -1207.21714771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7316 1.2472 -1.2218 5.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9256 -153.5277 -160.0277 15.5249 -4.8821 -0.1759

JOB |

Energies

Energy Value Units
SCF Done: -1207.21713314 Eh
Zero-point correction 0.407479 Eh
Thermal correction to Energy 0.433253 Eh
Thermal correction to Enthalpy 0.434197 Eh
Thermal correction to Gibbs Free Energy 0.348318 Eh
Sum of electronic and zero-point Energies -1206.809654 Eh
Sum of electronic and thermal Energies -1206.783880 Eh
Sum of electronic and thermal Enthalpies -1206.782936 Eh
Sum of electronic and thermal Free Energies -1206.868815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8315 1.2090 0.6547 5.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1441 -152.3840 -159.5453 -14.9512 -2.2631 0.7230

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