GENERAL INFO

Title: 000170671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 6 N 3 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: -3537.14473184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9706 1.2807 0.2945 9.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7810 -184.5491 -181.8588 10.3392 0.7880 -0.2189

JOB |

Energies

Energy Value Units
SCF Done: -3537.14468758 Eh
Zero-point correction 0.203333 Eh
Thermal correction to Energy 0.226674 Eh
Thermal correction to Enthalpy 0.227618 Eh
Thermal correction to Gibbs Free Energy 0.146099 Eh
Sum of electronic and zero-point Energies -3536.941354 Eh
Sum of electronic and thermal Energies -3536.918013 Eh
Sum of electronic and thermal Enthalpies -3536.917069 Eh
Sum of electronic and thermal Free Energies -3536.998589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0101 1.0075 -0.0741 9.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5818 -185.4316 -181.8401 -9.1741 -0.3609 0.2049

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