GENERAL INFO

Title: 000257070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO3
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: -1165.56116523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9361 1.4783 -0.0463 3.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5989 -152.9787 -151.9560 -1.0348 -3.2313 -3.8004

JOB |

Energies

Energy Value Units
SCF Done: -1165.56113349 Eh
Zero-point correction 0.336062 Eh
Thermal correction to Energy 0.358543 Eh
Thermal correction to Enthalpy 0.359487 Eh
Thermal correction to Gibbs Free Energy 0.279080 Eh
Sum of electronic and zero-point Energies -1165.225072 Eh
Sum of electronic and thermal Energies -1165.202590 Eh
Sum of electronic and thermal Enthalpies -1165.201646 Eh
Sum of electronic and thermal Free Energies -1165.282053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0003 -1.3445 0.0087 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4644 -153.7631 -151.3777 -2.0874 1.6689 3.7141

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