GENERAL INFO

Title: 000020250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 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: -1762.48405069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9535 2.7750 -1.8886 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3869 -84.7638 -91.5814 2.8613 -5.1323 2.3862

JOB |

Energies

Energy Value Units
SCF Done: -1762.48402246 Eh
Zero-point correction 0.106528 Eh
Thermal correction to Energy 0.118198 Eh
Thermal correction to Enthalpy 0.119143 Eh
Thermal correction to Gibbs Free Energy 0.066076 Eh
Sum of electronic and zero-point Energies -1762.377494 Eh
Sum of electronic and thermal Energies -1762.365824 Eh
Sum of electronic and thermal Enthalpies -1762.364880 Eh
Sum of electronic and thermal Free Energies -1762.417946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7348 -2.9458 -1.9569 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5081 -84.8345 -91.7802 3.9722 4.9225 -2.5402

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