GENERAL INFO

Title: 000223765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O4
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: -1716.45533542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 1.9499 -2.6230 5.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4488 -100.1805 -128.3879 -13.2562 7.3380 4.8976

JOB |

Energies

Energy Value Units
SCF Done: -1716.45535499 Eh
Zero-point correction 0.196251 Eh
Thermal correction to Energy 0.214213 Eh
Thermal correction to Enthalpy 0.215157 Eh
Thermal correction to Gibbs Free Energy 0.146844 Eh
Sum of electronic and zero-point Energies -1716.259104 Eh
Sum of electronic and thermal Energies -1716.241142 Eh
Sum of electronic and thermal Enthalpies -1716.240198 Eh
Sum of electronic and thermal Free Energies -1716.308511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7661 -0.9150 4.1569 5.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3104 -108.4668 -113.9005 3.5672 18.5816 10.7379

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