GENERAL INFO

Title: 000294662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO2
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: -1661.90706672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 -1.4686 -0.0008 1.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7701 -127.4328 -124.7813 1.0985 0.0003 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1661.90709284 Eh
Zero-point correction 0.172243 Eh
Thermal correction to Energy 0.187484 Eh
Thermal correction to Enthalpy 0.188428 Eh
Thermal correction to Gibbs Free Energy 0.128103 Eh
Sum of electronic and zero-point Energies -1661.734850 Eh
Sum of electronic and thermal Energies -1661.719609 Eh
Sum of electronic and thermal Enthalpies -1661.718665 Eh
Sum of electronic and thermal Free Energies -1661.778990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 -1.4332 0.0000 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7277 -127.9036 -124.7821 -1.5135 0.0007 0.0006

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