GENERAL INFO

Title: 000282069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17NO2
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: -1128.52051894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 -0.9549 1.3132 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6406 -126.6626 -169.6589 1.8286 4.2826 7.0706

JOB |

Energies

Energy Value Units
SCF Done: -1128.52050591 Eh
Zero-point correction 0.339980 Eh
Thermal correction to Energy 0.361636 Eh
Thermal correction to Enthalpy 0.362580 Eh
Thermal correction to Gibbs Free Energy 0.287609 Eh
Sum of electronic and zero-point Energies -1128.180526 Eh
Sum of electronic and thermal Energies -1128.158870 Eh
Sum of electronic and thermal Enthalpies -1128.157925 Eh
Sum of electronic and thermal Free Energies -1128.232897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2199 -0.9674 -1.3267 2.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7559 -126.5036 -169.7404 -1.9524 4.4390 -6.4370

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