GENERAL INFO

Title: 000164789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 7 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: -1880.37418249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8477 -0.9595 2.2265 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7031 -123.8682 -149.3237 19.1731 -0.8985 -6.5135

JOB |

Energies

Energy Value Units
SCF Done: -1880.37411873 Eh
Zero-point correction 0.259368 Eh
Thermal correction to Energy 0.281411 Eh
Thermal correction to Enthalpy 0.282355 Eh
Thermal correction to Gibbs Free Energy 0.203300 Eh
Sum of electronic and zero-point Energies -1880.114750 Eh
Sum of electronic and thermal Energies -1880.092708 Eh
Sum of electronic and thermal Enthalpies -1880.091763 Eh
Sum of electronic and thermal Free Energies -1880.170818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5864 0.6014 -2.6333 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2029 -126.3706 -145.6180 -17.8948 8.0407 -12.2844

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