GENERAL INFO

Title: 000286454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O
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: -1682.48903923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 4.9410 -2.4903 6.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8556 -122.6665 -136.3902 -5.4878 12.3377 5.2311

JOB |

Energies

Energy Value Units
SCF Done: -1682.48906286 Eh
Zero-point correction 0.236003 Eh
Thermal correction to Energy 0.253709 Eh
Thermal correction to Enthalpy 0.254653 Eh
Thermal correction to Gibbs Free Energy 0.188482 Eh
Sum of electronic and zero-point Energies -1682.253060 Eh
Sum of electronic and thermal Energies -1682.235354 Eh
Sum of electronic and thermal Enthalpies -1682.234409 Eh
Sum of electronic and thermal Free Energies -1682.300580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6703 5.1590 -2.0078 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4475 -119.9386 -136.9072 -7.7440 12.3146 5.2041

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