GENERAL INFO

Title: 000234234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2O2
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: -1605.40217992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4622 -3.3146 -0.3133 3.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8311 -116.3188 -114.5776 -7.7952 -2.1813 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -1605.40220611 Eh
Zero-point correction 0.218374 Eh
Thermal correction to Energy 0.234190 Eh
Thermal correction to Enthalpy 0.235135 Eh
Thermal correction to Gibbs Free Energy 0.172975 Eh
Sum of electronic and zero-point Energies -1605.183832 Eh
Sum of electronic and thermal Energies -1605.168016 Eh
Sum of electronic and thermal Enthalpies -1605.167072 Eh
Sum of electronic and thermal Free Energies -1605.229231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7538 3.1787 0.2039 3.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4346 -115.0922 -114.5825 7.2480 1.9700 0.1593

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