GENERAL INFO

Title: 000290769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO4
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: -1240.74387876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7793 -1.6095 -4.1085 4.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9272 -157.7083 -150.7166 8.4818 -11.7841 -4.4017

JOB |

Energies

Energy Value Units
SCF Done: -1240.74384706 Eh
Zero-point correction 0.341110 Eh
Thermal correction to Energy 0.363376 Eh
Thermal correction to Enthalpy 0.364320 Eh
Thermal correction to Gibbs Free Energy 0.287037 Eh
Sum of electronic and zero-point Energies -1240.402737 Eh
Sum of electronic and thermal Energies -1240.380471 Eh
Sum of electronic and thermal Enthalpies -1240.379527 Eh
Sum of electronic and thermal Free Energies -1240.456811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1550 1.7800 -3.8499 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3531 -159.1330 -159.3813 7.7374 -3.3826 -3.0432

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