GENERAL INFO

Title: 000261068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO2
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: -1011.96332141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3285 -0.8885 0.0471 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6233 -130.6883 -143.2226 -22.0319 0.3488 -0.2785

JOB |

Energies

Energy Value Units
SCF Done: -1011.96332283 Eh
Zero-point correction 0.278850 Eh
Thermal correction to Energy 0.295930 Eh
Thermal correction to Enthalpy 0.296875 Eh
Thermal correction to Gibbs Free Energy 0.233903 Eh
Sum of electronic and zero-point Energies -1011.684472 Eh
Sum of electronic and thermal Energies -1011.667392 Eh
Sum of electronic and thermal Enthalpies -1011.666448 Eh
Sum of electronic and thermal Free Energies -1011.729419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3412 0.8406 0.0008 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2668 -131.3130 -143.2244 -21.6064 0.0120 0.0284

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