GENERAL INFO

Title: 000136828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 5 N 2 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: -2948.83312165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7953 2.3259 -1.6683 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7333 -166.0546 -153.2645 -7.8205 4.3400 4.8625

JOB |

Energies

Energy Value Units
SCF Done: -2948.83314477 Eh
Zero-point correction 0.234648 Eh
Thermal correction to Energy 0.256224 Eh
Thermal correction to Enthalpy 0.257168 Eh
Thermal correction to Gibbs Free Energy 0.178376 Eh
Sum of electronic and zero-point Energies -2948.598497 Eh
Sum of electronic and thermal Energies -2948.576921 Eh
Sum of electronic and thermal Enthalpies -2948.575977 Eh
Sum of electronic and thermal Free Energies -2948.654769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8064 -2.7231 0.8450 4.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2825 -167.3378 -151.8622 7.9423 -1.9926 -0.0327

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