GENERAL INFO

Title: 000298559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2NO
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: -1433.28948853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3935 3.1556 -0.0871 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8451 -88.8308 -94.6367 -8.7402 0.4756 0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1433.28950575 Eh
Zero-point correction 0.120921 Eh
Thermal correction to Energy 0.133377 Eh
Thermal correction to Enthalpy 0.134321 Eh
Thermal correction to Gibbs Free Energy 0.081294 Eh
Sum of electronic and zero-point Energies -1433.168585 Eh
Sum of electronic and thermal Energies -1433.156129 Eh
Sum of electronic and thermal Enthalpies -1433.155185 Eh
Sum of electronic and thermal Free Energies -1433.208212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4912 -3.0803 0.0009 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6850 -87.4893 -94.6266 9.0464 -0.0036 -0.0005

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