GENERAL INFO

Title: 000248775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O2
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: -1123.57200730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0687 6.0052 -2.4341 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0516 -145.1730 -146.3482 14.2102 -7.8681 -2.0534

JOB |

Energies

Energy Value Units
SCF Done: -1123.57201026 Eh
Zero-point correction 0.330932 Eh
Thermal correction to Energy 0.352094 Eh
Thermal correction to Enthalpy 0.353038 Eh
Thermal correction to Gibbs Free Energy 0.277649 Eh
Sum of electronic and zero-point Energies -1123.241078 Eh
Sum of electronic and thermal Energies -1123.219917 Eh
Sum of electronic and thermal Enthalpies -1123.218972 Eh
Sum of electronic and thermal Free Energies -1123.294361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5350 -5.5332 -2.5351 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5513 -142.6531 -146.5520 11.7847 7.9003 2.6157

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