GENERAL INFO

Title: 000274592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3O2
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: -1083.12252970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6356 -2.0830 4.7468 5.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6594 -128.7134 -154.1478 18.3224 -20.4434 3.7449

JOB |

Energies

Energy Value Units
SCF Done: -1083.12254206 Eh
Zero-point correction 0.279694 Eh
Thermal correction to Energy 0.299171 Eh
Thermal correction to Enthalpy 0.300115 Eh
Thermal correction to Gibbs Free Energy 0.228857 Eh
Sum of electronic and zero-point Energies -1082.842848 Eh
Sum of electronic and thermal Energies -1082.823371 Eh
Sum of electronic and thermal Enthalpies -1082.822427 Eh
Sum of electronic and thermal Free Energies -1082.893685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8984 -2.2067 -4.5332 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2520 -130.8444 -148.4302 -18.5711 -20.3682 -2.8361

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