GENERAL INFO

Title: 000146866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 6 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: -1289.29723248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0440 -6.9154 0.4223 8.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1650 -141.3150 -180.8697 2.9892 2.0868 -2.6021

JOB |

Energies

Energy Value Units
SCF Done: -1289.29725639 Eh
Zero-point correction 0.367620 Eh
Thermal correction to Energy 0.391706 Eh
Thermal correction to Enthalpy 0.392650 Eh
Thermal correction to Gibbs Free Energy 0.313870 Eh
Sum of electronic and zero-point Energies -1288.929636 Eh
Sum of electronic and thermal Energies -1288.905550 Eh
Sum of electronic and thermal Enthalpies -1288.904606 Eh
Sum of electronic and thermal Free Energies -1288.983386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0420 6.9224 0.3080 8.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6215 -141.9776 -181.1952 -2.8149 -2.1450 0.1065

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