GENERAL INFO

Title: 000241726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O
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: -1009.27192464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7008 1.2433 3.6314 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1586 -122.9036 -143.1852 -0.9370 0.0774 -2.4586

JOB |

Energies

Energy Value Units
SCF Done: -1009.27192598 Eh
Zero-point correction 0.300162 Eh
Thermal correction to Energy 0.319127 Eh
Thermal correction to Enthalpy 0.320072 Eh
Thermal correction to Gibbs Free Energy 0.250108 Eh
Sum of electronic and zero-point Energies -1008.971764 Eh
Sum of electronic and thermal Energies -1008.952799 Eh
Sum of electronic and thermal Enthalpies -1008.951854 Eh
Sum of electronic and thermal Free Energies -1009.021818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6550 -0.2117 -3.8890 6.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9305 -122.3396 -143.4127 1.1210 -0.5087 -1.5267

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