GENERAL INFO

Title: 000158615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1605.36594984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8850 3.4120 2.9955 8.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9535 -118.4976 -117.1467 -4.4318 -3.5055 1.3666

JOB |

Energies

Energy Value Units
SCF Done: -1605.36594288 Eh
Zero-point correction 0.216161 Eh
Thermal correction to Energy 0.232603 Eh
Thermal correction to Enthalpy 0.233547 Eh
Thermal correction to Gibbs Free Energy 0.169897 Eh
Sum of electronic and zero-point Energies -1605.149782 Eh
Sum of electronic and thermal Energies -1605.133340 Eh
Sum of electronic and thermal Enthalpies -1605.132395 Eh
Sum of electronic and thermal Free Energies -1605.196045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7523 1.2265 2.5316 8.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8728 -118.8856 -117.6535 -1.8607 -3.1487 1.0078

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