GENERAL INFO

Title: 000181889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 2 O 3
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: -1794.72611711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 -1.0605 0.1116 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7312 -144.8880 -134.4076 -3.1592 -0.9572 3.4637

JOB |

Energies

Energy Value Units
SCF Done: -1794.72612544 Eh
Zero-point correction 0.237197 Eh
Thermal correction to Energy 0.256350 Eh
Thermal correction to Enthalpy 0.257294 Eh
Thermal correction to Gibbs Free Energy 0.187013 Eh
Sum of electronic and zero-point Energies -1794.488929 Eh
Sum of electronic and thermal Energies -1794.469776 Eh
Sum of electronic and thermal Enthalpies -1794.468832 Eh
Sum of electronic and thermal Free Energies -1794.539113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8504 1.0415 0.2143 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0614 -144.8856 -134.8062 -3.4861 1.0119 -3.8690

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