GENERAL INFO

Title: 000287894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O
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: -1643.19618676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0128 -3.5335 0.2246 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7008 -122.9374 -127.1977 8.6882 -1.7588 2.7169

JOB |

Energies

Energy Value Units
SCF Done: -1643.19619216 Eh
Zero-point correction 0.205652 Eh
Thermal correction to Energy 0.222521 Eh
Thermal correction to Enthalpy 0.223465 Eh
Thermal correction to Gibbs Free Energy 0.158033 Eh
Sum of electronic and zero-point Energies -1642.990541 Eh
Sum of electronic and thermal Energies -1642.973671 Eh
Sum of electronic and thermal Enthalpies -1642.972727 Eh
Sum of electronic and thermal Free Energies -1643.038159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0064 3.5423 -0.1628 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9368 -123.8920 -127.1708 -10.5419 1.5822 2.9115

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