GENERAL INFO

Title: 000299779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO
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: -1396.45899501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7551 -3.0865 -0.1197 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8565 -99.1278 -88.5849 -3.8127 -3.9284 -1.1183

JOB |

Energies

Energy Value Units
SCF Done: -1396.45901017 Eh
Zero-point correction 0.138423 Eh
Thermal correction to Energy 0.150786 Eh
Thermal correction to Enthalpy 0.151730 Eh
Thermal correction to Gibbs Free Energy 0.098416 Eh
Sum of electronic and zero-point Energies -1396.320587 Eh
Sum of electronic and thermal Energies -1396.308224 Eh
Sum of electronic and thermal Enthalpies -1396.307280 Eh
Sum of electronic and thermal Free Energies -1396.360594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6034 2.0175 -0.2790 4.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9752 -93.8325 -88.9802 11.6100 1.2386 1.3204

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