GENERAL INFO

Title: 000181200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 3 N 1 O 7
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: -2385.17978862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 -1.3829 0.2878 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5373 -148.4251 -148.6615 2.9233 -18.9761 -4.1020

JOB |

Energies

Energy Value Units
SCF Done: -2385.17977382 Eh
Zero-point correction 0.209245 Eh
Thermal correction to Energy 0.230965 Eh
Thermal correction to Enthalpy 0.231909 Eh
Thermal correction to Gibbs Free Energy 0.156306 Eh
Sum of electronic and zero-point Energies -2384.970528 Eh
Sum of electronic and thermal Energies -2384.948809 Eh
Sum of electronic and thermal Enthalpies -2384.947864 Eh
Sum of electronic and thermal Free Energies -2385.023468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8543 0.5910 -1.4350 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1662 -144.3581 -149.5479 19.3091 4.2534 0.1206

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