GENERAL INFO

Title: 000225548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O4
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: -1682.00885648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9885 -2.1110 1.1686 2.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4039 -121.4496 -114.7632 2.3957 -1.7640 -3.4524

JOB |

Energies

Energy Value Units
SCF Done: -1682.00882185 Eh
Zero-point correction 0.255187 Eh
Thermal correction to Energy 0.274863 Eh
Thermal correction to Enthalpy 0.275807 Eh
Thermal correction to Gibbs Free Energy 0.204712 Eh
Sum of electronic and zero-point Energies -1681.753635 Eh
Sum of electronic and thermal Energies -1681.733959 Eh
Sum of electronic and thermal Enthalpies -1681.733014 Eh
Sum of electronic and thermal Free Energies -1681.804110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 -2.3293 0.7937 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2940 -118.2841 -116.4690 2.0308 -0.4040 -4.5081

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