GENERAL INFO

Title: 000224088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14N2O2
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: -1143.24592398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0628 -6.3220 0.8432 8.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0838 -152.9236 -149.0894 -26.3427 4.4158 -5.8194

JOB |

Energies

Energy Value Units
SCF Done: -1143.24593152 Eh
Zero-point correction 0.305123 Eh
Thermal correction to Energy 0.325127 Eh
Thermal correction to Enthalpy 0.326072 Eh
Thermal correction to Gibbs Free Energy 0.254989 Eh
Sum of electronic and zero-point Energies -1142.940809 Eh
Sum of electronic and thermal Energies -1142.920804 Eh
Sum of electronic and thermal Enthalpies -1142.919860 Eh
Sum of electronic and thermal Free Energies -1142.990943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7343 6.6144 -0.3827 8.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2377 -153.3078 -151.3131 -26.9019 0.3765 6.7356

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