GENERAL INFO

Title: 000297340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl5N
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: -2700.55186967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8055 1.4275 -0.6573 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0889 -120.1277 -123.1854 -2.2953 -0.1662 0.4555

JOB |

Energies

Energy Value Units
SCF Done: -2700.55186582 Eh
Zero-point correction 0.128883 Eh
Thermal correction to Energy 0.142775 Eh
Thermal correction to Enthalpy 0.143719 Eh
Thermal correction to Gibbs Free Energy 0.087543 Eh
Sum of electronic and zero-point Energies -2700.422983 Eh
Sum of electronic and thermal Energies -2700.409091 Eh
Sum of electronic and thermal Enthalpies -2700.408147 Eh
Sum of electronic and thermal Free Energies -2700.464323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 3.4639 0.9172 4.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0165 -115.1696 -123.3706 2.1713 0.2153 0.1283

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