GENERAL INFO

Title: 000293775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2O7
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: -2251.11161455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0906 1.6349 7.7699 8.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5272 -179.5054 -179.7001 4.9386 -3.7311 2.5422

JOB |

Energies

Energy Value Units
SCF Done: -2251.11146803 Eh
Zero-point correction 0.343451 Eh
Thermal correction to Energy 0.371597 Eh
Thermal correction to Enthalpy 0.372541 Eh
Thermal correction to Gibbs Free Energy 0.277419 Eh
Sum of electronic and zero-point Energies -2250.768017 Eh
Sum of electronic and thermal Energies -2250.739871 Eh
Sum of electronic and thermal Enthalpies -2250.738927 Eh
Sum of electronic and thermal Free Energies -2250.834049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 -2.0505 7.7476 8.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3024 -182.7099 -175.2938 7.6377 16.5765 0.9254

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