GENERAL INFO

Title: 000144398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 1
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: -1397.68038296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7655 -0.1419 -0.1943 1.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4342 -95.6929 -89.0304 -1.3041 4.3793 -2.7266

JOB |

Energies

Energy Value Units
SCF Done: -1397.68035867 Eh
Zero-point correction 0.162532 Eh
Thermal correction to Energy 0.175198 Eh
Thermal correction to Enthalpy 0.176142 Eh
Thermal correction to Gibbs Free Energy 0.120212 Eh
Sum of electronic and zero-point Energies -1397.517826 Eh
Sum of electronic and thermal Energies -1397.505160 Eh
Sum of electronic and thermal Enthalpies -1397.504216 Eh
Sum of electronic and thermal Free Energies -1397.560147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 -0.0386 -0.3598 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8037 -95.8949 -87.5956 -2.3220 -4.6666 2.6131

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