GENERAL INFO

Title: 000164043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 5 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: -1272.12236887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 -1.2899 4.5395 5.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7702 -153.9226 -194.3362 -0.3833 -10.7933 2.6209

JOB |

Energies

Energy Value Units
SCF Done: -1272.12236670 Eh
Zero-point correction 0.360090 Eh
Thermal correction to Energy 0.382650 Eh
Thermal correction to Enthalpy 0.383595 Eh
Thermal correction to Gibbs Free Energy 0.306119 Eh
Sum of electronic and zero-point Energies -1271.762277 Eh
Sum of electronic and thermal Energies -1271.739716 Eh
Sum of electronic and thermal Enthalpies -1271.738772 Eh
Sum of electronic and thermal Free Energies -1271.816247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7485 -1.2346 -4.5265 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5381 -153.9353 -194.1594 -0.3313 -10.7011 -2.3013

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