GENERAL INFO

Title: 000212224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125508
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: -1605.34705535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 5.1330 3.6731 6.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6961 -120.7473 -112.9712 13.9661 -3.9585 1.0621

JOB |

Energies

Energy Value Units
SCF Done: -1605.34705355 Eh
Zero-point correction 0.211221 Eh
Thermal correction to Energy 0.229803 Eh
Thermal correction to Enthalpy 0.230747 Eh
Thermal correction to Gibbs Free Energy 0.161989 Eh
Sum of electronic and zero-point Energies -1605.135833 Eh
Sum of electronic and thermal Energies -1605.117251 Eh
Sum of electronic and thermal Enthalpies -1605.116307 Eh
Sum of electronic and thermal Free Energies -1605.185065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 5.0007 3.7730 6.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8425 -122.6293 -113.5298 14.9078 -2.6817 -0.0564

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