GENERAL INFO

Title: 000287382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O
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: -1721.74352792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 0.1107 -1.1340 1.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6143 -124.0253 -141.5751 25.7509 7.3584 2.7357

JOB |

Energies

Energy Value Units
SCF Done: -1721.74356315 Eh
Zero-point correction 0.263738 Eh
Thermal correction to Energy 0.283009 Eh
Thermal correction to Enthalpy 0.283953 Eh
Thermal correction to Gibbs Free Energy 0.213894 Eh
Sum of electronic and zero-point Energies -1721.479825 Eh
Sum of electronic and thermal Energies -1721.460554 Eh
Sum of electronic and thermal Enthalpies -1721.459610 Eh
Sum of electronic and thermal Free Energies -1721.529669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2307 -0.0901 -1.0998 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1144 -114.6462 -141.4097 17.9033 8.2126 5.3410

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