GENERAL INFO

Title: 000282744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO4
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: -1241.89151194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1604 -1.3702 -0.7102 1.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4097 -138.6320 -162.7897 -6.0911 -3.9291 7.3897

JOB |

Energies

Energy Value Units
SCF Done: -1241.89153532 Eh
Zero-point correction 0.361292 Eh
Thermal correction to Energy 0.386228 Eh
Thermal correction to Enthalpy 0.387172 Eh
Thermal correction to Gibbs Free Energy 0.304740 Eh
Sum of electronic and zero-point Energies -1241.530244 Eh
Sum of electronic and thermal Energies -1241.505307 Eh
Sum of electronic and thermal Enthalpies -1241.504363 Eh
Sum of electronic and thermal Free Energies -1241.586795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0896 -1.5887 0.1336 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7601 -137.8108 -164.4504 7.3162 -0.8868 3.4380

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