GENERAL INFO

Title: 000014577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 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: -1909.86091090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -1.1393 -0.1574 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9240 -106.1242 -108.1268 -0.3077 -0.3130 0.2167

JOB |

Energies

Energy Value Units
SCF Done: -1909.86091198 Eh
Zero-point correction 0.122262 Eh
Thermal correction to Energy 0.135579 Eh
Thermal correction to Enthalpy 0.136523 Eh
Thermal correction to Gibbs Free Energy 0.078942 Eh
Sum of electronic and zero-point Energies -1909.738650 Eh
Sum of electronic and thermal Energies -1909.725333 Eh
Sum of electronic and thermal Enthalpies -1909.724389 Eh
Sum of electronic and thermal Free Energies -1909.781970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9207 1.2454 -0.0453 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8446 -106.3394 -108.1426 0.8546 0.3013 -0.0620

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