GENERAL INFO

Title: 000259317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160325
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: -1165.61072771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5154 -1.6448 0.5157 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9614 -153.7144 -153.7413 2.2750 -11.1388 -2.8320

JOB |

Energies

Energy Value Units
SCF Done: -1165.61072634 Eh
Zero-point correction 0.338874 Eh
Thermal correction to Energy 0.360320 Eh
Thermal correction to Enthalpy 0.361264 Eh
Thermal correction to Gibbs Free Energy 0.283855 Eh
Sum of electronic and zero-point Energies -1165.271852 Eh
Sum of electronic and thermal Energies -1165.250406 Eh
Sum of electronic and thermal Enthalpies -1165.249462 Eh
Sum of electronic and thermal Free Energies -1165.326871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 1.6331 -0.5951 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2038 -153.9008 -153.4295 -1.8807 11.2687 -2.9265

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