GENERAL INFO

Title: 000252245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154449
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: -1165.59309140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9916 -2.0954 0.3417 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2249 -147.3834 -158.8101 0.4672 -6.4429 0.5522

JOB |

Energies

Energy Value Units
SCF Done: -1165.59310186 Eh
Zero-point correction 0.339077 Eh
Thermal correction to Energy 0.360108 Eh
Thermal correction to Enthalpy 0.361052 Eh
Thermal correction to Gibbs Free Energy 0.287182 Eh
Sum of electronic and zero-point Energies -1165.254025 Eh
Sum of electronic and thermal Energies -1165.232994 Eh
Sum of electronic and thermal Enthalpies -1165.232050 Eh
Sum of electronic and thermal Free Energies -1165.305920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9780 -2.1133 -0.3502 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9639 -147.3749 -158.9288 -0.5852 -6.1886 -0.3142

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