GENERAL INFO

Title: 000177075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1757.80841673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1904 0.9371 0.4032 1.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3545 -135.6176 -135.6555 8.3680 8.4218 -5.1981

JOB |

Energies

Energy Value Units
SCF Done: -1757.80842346 Eh
Zero-point correction 0.249500 Eh
Thermal correction to Energy 0.270260 Eh
Thermal correction to Enthalpy 0.271204 Eh
Thermal correction to Gibbs Free Energy 0.198542 Eh
Sum of electronic and zero-point Energies -1757.558923 Eh
Sum of electronic and thermal Energies -1757.538164 Eh
Sum of electronic and thermal Enthalpies -1757.537220 Eh
Sum of electronic and thermal Free Energies -1757.609881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1690 0.8827 0.5568 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3055 -134.0467 -136.9953 7.3716 10.2369 -4.6668

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