GENERAL INFO

Title: 000216009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl2NO
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: -1282.28124019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6149 3.7316 -0.3629 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8545 -76.7082 -71.8211 -7.3077 1.0613 0.6153

JOB |

Energies

Energy Value Units
SCF Done: -1282.28124186 Eh
Zero-point correction 0.122604 Eh
Thermal correction to Energy 0.131945 Eh
Thermal correction to Enthalpy 0.132889 Eh
Thermal correction to Gibbs Free Energy 0.086072 Eh
Sum of electronic and zero-point Energies -1282.158638 Eh
Sum of electronic and thermal Energies -1282.149297 Eh
Sum of electronic and thermal Enthalpies -1282.148353 Eh
Sum of electronic and thermal Free Energies -1282.195170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7789 3.6288 0.0118 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7046 -78.1662 -71.7358 -9.2341 -0.0162 -0.0182

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