GENERAL INFO

Title: 000257214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161966
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: -1165.53937021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3098 -4.9984 -4.3324 7.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2065 -154.1362 -154.9471 -20.4691 -15.1909 -13.7271

JOB |

Energies

Energy Value Units
SCF Done: -1165.53936006 Eh
Zero-point correction 0.335596 Eh
Thermal correction to Energy 0.357825 Eh
Thermal correction to Enthalpy 0.358769 Eh
Thermal correction to Gibbs Free Energy 0.279925 Eh
Sum of electronic and zero-point Energies -1165.203764 Eh
Sum of electronic and thermal Energies -1165.181535 Eh
Sum of electronic and thermal Enthalpies -1165.180591 Eh
Sum of electronic and thermal Free Energies -1165.259435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5214 5.7803 3.9254 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6552 -181.1616 -145.6953 7.3488 5.8136 -14.4145

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