GENERAL INFO

Title: 000261101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15ClN4O3
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: -1750.27306979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6942 -0.1262 4.0606 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7468 -188.2145 -179.6425 34.4147 8.9157 2.1282

JOB |

Energies

Energy Value Units
SCF Done: -1750.27304011 Eh
Zero-point correction 0.322797 Eh
Thermal correction to Energy 0.348219 Eh
Thermal correction to Enthalpy 0.349164 Eh
Thermal correction to Gibbs Free Energy 0.261957 Eh
Sum of electronic and zero-point Energies -1749.950243 Eh
Sum of electronic and thermal Energies -1749.924821 Eh
Sum of electronic and thermal Enthalpies -1749.923877 Eh
Sum of electronic and thermal Free Energies -1750.011083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7168 0.0159 -4.0418 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1448 -184.8017 -179.5796 -35.3725 -10.4947 2.2022

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