GENERAL INFO

Title: 000055726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 5 O 2
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: -1194.97022520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4224 3.8020 -0.5865 9.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8772 -164.3147 -159.4646 -15.9804 3.9427 3.5760

JOB |

Energies

Energy Value Units
SCF Done: -1194.97015688 Eh
Zero-point correction 0.338064 Eh
Thermal correction to Energy 0.359703 Eh
Thermal correction to Enthalpy 0.360647 Eh
Thermal correction to Gibbs Free Energy 0.285208 Eh
Sum of electronic and zero-point Energies -1194.632093 Eh
Sum of electronic and thermal Energies -1194.610454 Eh
Sum of electronic and thermal Enthalpies -1194.609509 Eh
Sum of electronic and thermal Free Energies -1194.684949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5750 3.4793 0.3233 9.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2441 -167.2854 -158.9390 -12.9179 0.4458 3.5642

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