GENERAL INFO

Title: 000275187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.253006219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0384 4.1765 -0.2492 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6587 -124.1479 -139.2051 -12.7948 -1.0937 -2.8759

JOB |

Energies

Energy Value Units
SCF Done: -955.253014520 Eh
Zero-point correction 0.308837 Eh
Thermal correction to Energy 0.326390 Eh
Thermal correction to Enthalpy 0.327335 Eh
Thermal correction to Gibbs Free Energy 0.264041 Eh
Sum of electronic and zero-point Energies -954.944178 Eh
Sum of electronic and thermal Energies -954.926624 Eh
Sum of electronic and thermal Enthalpies -954.925680 Eh
Sum of electronic and thermal Free Energies -954.988973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 4.2035 -0.2268 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2787 -124.5182 -139.2343 -12.7671 -1.0710 -2.8642

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