GENERAL INFO

Title: 000021356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1393.12046490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8983 2.9096 0.0001 3.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5090 -72.2700 -82.7622 -7.8204 0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1393.12046271 Eh
Zero-point correction 0.088433 Eh
Thermal correction to Energy 0.098093 Eh
Thermal correction to Enthalpy 0.099037 Eh
Thermal correction to Gibbs Free Energy 0.052452 Eh
Sum of electronic and zero-point Energies -1393.032030 Eh
Sum of electronic and thermal Energies -1393.022370 Eh
Sum of electronic and thermal Enthalpies -1393.021426 Eh
Sum of electronic and thermal Free Energies -1393.068011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 2.9204 0.0001 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3253 -72.5096 -82.7622 -9.9283 0.0003 0.0009

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