GENERAL INFO

Title: 000063463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43683
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: -1009.29339501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 0.9168 1.6452 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0772 -153.5778 -133.7975 -9.6661 -6.7218 -1.8510

JOB |

Energies

Energy Value Units
SCF Done: -1009.29339343 Eh
Zero-point correction 0.298954 Eh
Thermal correction to Energy 0.317954 Eh
Thermal correction to Enthalpy 0.318898 Eh
Thermal correction to Gibbs Free Energy 0.250925 Eh
Sum of electronic and zero-point Energies -1008.994439 Eh
Sum of electronic and thermal Energies -1008.975440 Eh
Sum of electronic and thermal Enthalpies -1008.974496 Eh
Sum of electronic and thermal Free Energies -1009.042469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9764 -1.1444 1.4510 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4803 -153.9441 -134.2396 -10.0714 4.2380 -0.6768

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