GENERAL INFO

Title: 000187652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 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: -1567.36319931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9590 -2.2099 -1.4402 7.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4339 -105.3716 -108.9050 -5.7604 -8.3979 0.9075

JOB |

Energies

Energy Value Units
SCF Done: -1567.36312971 Eh
Zero-point correction 0.209661 Eh
Thermal correction to Energy 0.226547 Eh
Thermal correction to Enthalpy 0.227491 Eh
Thermal correction to Gibbs Free Energy 0.162191 Eh
Sum of electronic and zero-point Energies -1567.153469 Eh
Sum of electronic and thermal Energies -1567.136583 Eh
Sum of electronic and thermal Enthalpies -1567.135639 Eh
Sum of electronic and thermal Free Energies -1567.200939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9472 2.4346 1.0934 7.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7248 -105.5463 -109.0405 7.7109 8.2169 0.3406

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