GENERAL INFO

Title: 000224468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl2NO
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: -1283.50197090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0066 0.5674 -0.4078 6.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0216 -70.6762 -74.6203 -5.4743 -0.7588 -3.7210

JOB |

Energies

Energy Value Units
SCF Done: -1283.50201178 Eh
Zero-point correction 0.146616 Eh
Thermal correction to Energy 0.156555 Eh
Thermal correction to Enthalpy 0.157499 Eh
Thermal correction to Gibbs Free Energy 0.111111 Eh
Sum of electronic and zero-point Energies -1283.355396 Eh
Sum of electronic and thermal Energies -1283.345457 Eh
Sum of electronic and thermal Enthalpies -1283.344512 Eh
Sum of electronic and thermal Free Energies -1283.390901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7472 -1.6494 -0.9047 6.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2633 -75.1398 -72.9725 -6.7084 -0.3984 3.6631

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