GENERAL INFO

Title: 000290614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N2O2
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: -1338.32623838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2826 4.7212 -1.3692 6.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7442 -189.3617 -174.1534 1.2028 3.3430 4.0381

JOB |

Energies

Energy Value Units
SCF Done: -1338.32623173 Eh
Zero-point correction 0.420197 Eh
Thermal correction to Energy 0.447196 Eh
Thermal correction to Enthalpy 0.448140 Eh
Thermal correction to Gibbs Free Energy 0.357579 Eh
Sum of electronic and zero-point Energies -1337.906035 Eh
Sum of electronic and thermal Energies -1337.879035 Eh
Sum of electronic and thermal Enthalpies -1337.878091 Eh
Sum of electronic and thermal Free Energies -1337.968653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4314 3.2155 -1.6329 6.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7778 -186.6282 -174.3614 -10.7206 1.5737 2.8745

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