GENERAL INFO

Title: 000112507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 3 N 1 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: -2088.00497935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7226 0.5083 1.7066 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6692 -135.7806 -137.9751 -2.7905 -7.7973 -0.5018

JOB |

Energies

Energy Value Units
SCF Done: -2088.00500376 Eh
Zero-point correction 0.243612 Eh
Thermal correction to Energy 0.263847 Eh
Thermal correction to Enthalpy 0.264791 Eh
Thermal correction to Gibbs Free Energy 0.191760 Eh
Sum of electronic and zero-point Energies -2087.761392 Eh
Sum of electronic and thermal Energies -2087.741156 Eh
Sum of electronic and thermal Enthalpies -2087.740212 Eh
Sum of electronic and thermal Free Energies -2087.813243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 -1.8007 -0.4009 2.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5392 -134.3252 -137.8350 -8.8143 -1.8518 -2.5928

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