GENERAL INFO

Title: 000063144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 1
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: -1009.29335452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2482 0.6698 -0.0304 1.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4369 -149.2407 -130.2665 -18.0395 -2.7917 6.0522

JOB |

Energies

Energy Value Units
SCF Done: -1009.29331487 Eh
Zero-point correction 0.298972 Eh
Thermal correction to Energy 0.317980 Eh
Thermal correction to Enthalpy 0.318925 Eh
Thermal correction to Gibbs Free Energy 0.250780 Eh
Sum of electronic and zero-point Energies -1008.994342 Eh
Sum of electronic and thermal Energies -1008.975334 Eh
Sum of electronic and thermal Enthalpies -1008.974390 Eh
Sum of electronic and thermal Free Energies -1009.042535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 -0.6821 -0.1105 1.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5789 -147.3701 -132.9744 -18.0377 -0.4897 -8.4197

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