GENERAL INFO

Title: 000279501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO
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: -1587.92964387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5698 -0.4288 -0.0575 0.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2013 -110.0226 -121.2453 -3.2740 -0.2717 0.9972

JOB |

Energies

Energy Value Units
SCF Done: -1587.92960782 Eh
Zero-point correction 0.190250 Eh
Thermal correction to Energy 0.204528 Eh
Thermal correction to Enthalpy 0.205472 Eh
Thermal correction to Gibbs Free Energy 0.148738 Eh
Sum of electronic and zero-point Energies -1587.739357 Eh
Sum of electronic and thermal Energies -1587.725080 Eh
Sum of electronic and thermal Enthalpies -1587.724136 Eh
Sum of electronic and thermal Free Energies -1587.780870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 0.3134 0.0054 0.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0395 -108.9040 -121.3298 2.2224 0.0000 -0.0174

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