GENERAL INFO

Title: 000261203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N6O5
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: -2319.47281447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.7672 0.0004 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3013 -201.7167 -197.8502 0.0144 -6.6935 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2319.47281934 Eh
Zero-point correction 0.354030 Eh
Thermal correction to Energy 0.384237 Eh
Thermal correction to Enthalpy 0.385181 Eh
Thermal correction to Gibbs Free Energy 0.285307 Eh
Sum of electronic and zero-point Energies -2319.118789 Eh
Sum of electronic and thermal Energies -2319.088582 Eh
Sum of electronic and thermal Enthalpies -2319.087638 Eh
Sum of electronic and thermal Free Energies -2319.187513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7672 0.0002 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7169 -199.2319 -197.4321 -0.0004 4.8957 0.0001

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