GENERAL INFO

Title: 000170348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 2 O 1
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: -1720.57084802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 1.5152 -1.6188 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5689 -120.1409 -136.6678 20.5248 -3.2619 -0.4307

JOB |

Energies

Energy Value Units
SCF Done: -1720.57081633 Eh
Zero-point correction 0.241985 Eh
Thermal correction to Energy 0.260333 Eh
Thermal correction to Enthalpy 0.261277 Eh
Thermal correction to Gibbs Free Energy 0.194280 Eh
Sum of electronic and zero-point Energies -1720.328831 Eh
Sum of electronic and thermal Energies -1720.310484 Eh
Sum of electronic and thermal Enthalpies -1720.309540 Eh
Sum of electronic and thermal Free Energies -1720.376537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3563 -1.5026 -1.6810 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2501 -116.5556 -135.8734 18.6421 3.4888 2.4175

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