GENERAL INFO

Title: 000003714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 4 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: -1178.78987086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9994 1.5471 -0.3693 5.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9541 -162.6073 -165.9399 19.1440 0.7040 6.7543

JOB |

Energies

Energy Value Units
SCF Done: -1178.78987335 Eh
Zero-point correction 0.336306 Eh
Thermal correction to Energy 0.357942 Eh
Thermal correction to Enthalpy 0.358886 Eh
Thermal correction to Gibbs Free Energy 0.285296 Eh
Sum of electronic and zero-point Energies -1178.453567 Eh
Sum of electronic and thermal Energies -1178.431931 Eh
Sum of electronic and thermal Enthalpies -1178.430987 Eh
Sum of electronic and thermal Free Energies -1178.504578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0891 -1.2224 -0.3642 5.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5990 -165.0118 -165.9449 19.1373 -1.0969 -6.7033

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