GENERAL INFO

Title: 000038952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 1 O 2
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: -1510.83256423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -2.9738 0.4427 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8451 -100.8354 -104.2667 -17.5666 -9.9205 -2.5555

JOB |

Energies

Energy Value Units
SCF Done: -1510.83256538 Eh
Zero-point correction 0.169170 Eh
Thermal correction to Energy 0.184583 Eh
Thermal correction to Enthalpy 0.185527 Eh
Thermal correction to Gibbs Free Energy 0.123839 Eh
Sum of electronic and zero-point Energies -1510.663396 Eh
Sum of electronic and thermal Energies -1510.647983 Eh
Sum of electronic and thermal Enthalpies -1510.647039 Eh
Sum of electronic and thermal Free Energies -1510.708726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 2.9697 0.4708 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0390 -102.5054 -104.1035 -17.7430 9.7377 2.5707

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