GENERAL INFO

Title: 000237190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO2
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: -1510.86378856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7510 -5.5264 -0.2382 6.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8510 -98.9296 -95.6413 13.9380 -5.3650 3.7928

JOB |

Energies

Energy Value Units
SCF Done: -1510.86377210 Eh
Zero-point correction 0.172680 Eh
Thermal correction to Energy 0.186438 Eh
Thermal correction to Enthalpy 0.187382 Eh
Thermal correction to Gibbs Free Energy 0.129742 Eh
Sum of electronic and zero-point Energies -1510.691092 Eh
Sum of electronic and thermal Energies -1510.677334 Eh
Sum of electronic and thermal Enthalpies -1510.676390 Eh
Sum of electronic and thermal Free Energies -1510.734030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 -5.2951 0.9979 6.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4438 -94.9831 -96.8091 12.4808 -7.5781 3.3115

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