GENERAL INFO

Title: 000271963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN4O2
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: -1597.78814988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7524 -0.6220 0.7899 1.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7130 -151.8351 -171.0775 20.7211 -7.0901 4.6521

JOB |

Energies

Energy Value Units
SCF Done: -1597.78816911 Eh
Zero-point correction 0.286893 Eh
Thermal correction to Energy 0.308616 Eh
Thermal correction to Enthalpy 0.309561 Eh
Thermal correction to Gibbs Free Energy 0.232829 Eh
Sum of electronic and zero-point Energies -1597.501276 Eh
Sum of electronic and thermal Energies -1597.479553 Eh
Sum of electronic and thermal Enthalpies -1597.478608 Eh
Sum of electronic and thermal Free Energies -1597.555340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6661 0.8784 0.6005 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8266 -161.4860 -168.0355 22.9513 1.4201 -7.2388

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