GENERAL INFO

Title: 000178849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2 O 2
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: -1566.11862653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7914 2.9066 -0.4570 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0033 -98.6761 -108.3787 -9.1095 1.2870 -2.1532

JOB |

Energies

Energy Value Units
SCF Done: -1566.11860933 Eh
Zero-point correction 0.185062 Eh
Thermal correction to Energy 0.201771 Eh
Thermal correction to Enthalpy 0.202715 Eh
Thermal correction to Gibbs Free Energy 0.138347 Eh
Sum of electronic and zero-point Energies -1565.933547 Eh
Sum of electronic and thermal Energies -1565.916838 Eh
Sum of electronic and thermal Enthalpies -1565.915894 Eh
Sum of electronic and thermal Free Energies -1565.980262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8735 2.8908 -0.0008 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6562 -95.7367 -108.8096 -8.1556 -0.0317 -0.0145

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