GENERAL INFO

Title: 000289728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2N4O6
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: -2323.43672155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9998 -1.9407 -1.1476 3.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9647 -187.1329 -195.2093 -3.0975 22.9894 2.0045

JOB |

Energies

Energy Value Units
SCF Done: -2323.43665162 Eh
Zero-point correction 0.353394 Eh
Thermal correction to Energy 0.383820 Eh
Thermal correction to Enthalpy 0.384764 Eh
Thermal correction to Gibbs Free Energy 0.284449 Eh
Sum of electronic and zero-point Energies -2323.083258 Eh
Sum of electronic and thermal Energies -2323.052832 Eh
Sum of electronic and thermal Enthalpies -2323.051888 Eh
Sum of electronic and thermal Free Energies -2323.152203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0702 0.5635 -2.1162 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9074 -187.6975 -188.4700 -25.2504 0.0102 -0.3249

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