GENERAL INFO

Title: 000278715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H19NO3
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: -1357.05553334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9031 1.6099 0.7257 2.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4754 -146.6297 -199.6735 7.5372 3.1479 10.4861

JOB |

Energies

Energy Value Units
SCF Done: -1357.05554654 Eh
Zero-point correction 0.388847 Eh
Thermal correction to Energy 0.413852 Eh
Thermal correction to Enthalpy 0.414796 Eh
Thermal correction to Gibbs Free Energy 0.332882 Eh
Sum of electronic and zero-point Energies -1356.666699 Eh
Sum of electronic and thermal Energies -1356.641695 Eh
Sum of electronic and thermal Enthalpies -1356.640751 Eh
Sum of electronic and thermal Free Energies -1356.722665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8815 -1.6244 0.7487 2.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1271 -147.4555 -199.1829 7.4422 -3.6002 -11.4707

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