GENERAL INFO

Title: 000255015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl5NO
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: -2775.78288466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0872 2.3749 -2.7287 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2056 -128.8447 -127.4832 -6.0392 6.7081 0.1353

JOB |

Energies

Energy Value Units
SCF Done: -2775.78288332 Eh
Zero-point correction 0.131916 Eh
Thermal correction to Energy 0.148944 Eh
Thermal correction to Enthalpy 0.149888 Eh
Thermal correction to Gibbs Free Energy 0.084662 Eh
Sum of electronic and zero-point Energies -2775.650967 Eh
Sum of electronic and thermal Energies -2775.633940 Eh
Sum of electronic and thermal Enthalpies -2775.632996 Eh
Sum of electronic and thermal Free Energies -2775.698222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2942 1.9393 -2.9019 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3149 -128.6512 -128.7823 -5.7984 7.9990 0.6611

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