GENERAL INFO

Title: 000246049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21Cl2N7O4
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: -2490.95635527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9704 1.9018 0.7514 12.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6998 -324.8148 -225.0572 -1.7957 1.1791 -7.3253

JOB |

Energies

Energy Value Units
SCF Done: -2490.95629826 Eh
Zero-point correction 0.416247 Eh
Thermal correction to Energy 0.449427 Eh
Thermal correction to Enthalpy 0.450371 Eh
Thermal correction to Gibbs Free Energy 0.342787 Eh
Sum of electronic and zero-point Energies -2490.540052 Eh
Sum of electronic and thermal Energies -2490.506872 Eh
Sum of electronic and thermal Enthalpies -2490.505927 Eh
Sum of electronic and thermal Free Energies -2490.613512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0508 1.4971 0.0604 12.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7160 -325.3610 -224.4533 -2.3073 -0.4233 -0.8334

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