GENERAL INFO

Title: 000252901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.51143746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8293 4.2249 -0.3824 5.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2703 -137.9671 -146.3886 10.8857 -4.5143 -1.2095

JOB |

Energies

Energy Value Units
SCF Done: -1105.51144132 Eh
Zero-point correction 0.313642 Eh
Thermal correction to Energy 0.334873 Eh
Thermal correction to Enthalpy 0.335818 Eh
Thermal correction to Gibbs Free Energy 0.260687 Eh
Sum of electronic and zero-point Energies -1105.197799 Eh
Sum of electronic and thermal Energies -1105.176568 Eh
Sum of electronic and thermal Enthalpies -1105.175624 Eh
Sum of electronic and thermal Free Energies -1105.250754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9060 5.3860 -0.1070 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2619 -141.8173 -146.7223 -1.5629 -2.3246 0.9423

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