GENERAL INFO

Title: 000097670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1643.46783298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8794 -1.5774 3.7805 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4565 -113.5206 -121.0808 -1.2556 9.3517 -6.2432

JOB |

Energies

Energy Value Units
SCF Done: -1643.46782171 Eh
Zero-point correction 0.220100 Eh
Thermal correction to Energy 0.237167 Eh
Thermal correction to Enthalpy 0.238112 Eh
Thermal correction to Gibbs Free Energy 0.173599 Eh
Sum of electronic and zero-point Energies -1643.247721 Eh
Sum of electronic and thermal Energies -1643.230654 Eh
Sum of electronic and thermal Enthalpies -1643.229710 Eh
Sum of electronic and thermal Free Energies -1643.294223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2843 1.1853 -3.3558 6.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7418 -117.2733 -121.8972 4.0535 13.0633 2.0492

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