GENERAL INFO

Title: 000087007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57219
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: -1510.88232269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6887 0.2883 -0.5979 4.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7655 -108.5042 -102.3352 0.6490 -1.6819 -3.3087

JOB |

Energies

Energy Value Units
SCF Done: -1510.88233852 Eh
Zero-point correction 0.169668 Eh
Thermal correction to Energy 0.184572 Eh
Thermal correction to Enthalpy 0.185516 Eh
Thermal correction to Gibbs Free Energy 0.125300 Eh
Sum of electronic and zero-point Energies -1510.712671 Eh
Sum of electronic and thermal Energies -1510.697767 Eh
Sum of electronic and thermal Enthalpies -1510.696822 Eh
Sum of electronic and thermal Free Energies -1510.757039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7260 -0.2028 -0.2154 4.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7720 -109.7486 -101.1280 -2.7081 0.1128 -0.2975

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