GENERAL INFO

Title: 000007212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3
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: -1649.30278975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7735 1.2881 -2.0173 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5660 -73.7488 -80.6764 0.1185 5.6416 -2.4427

JOB |

Energies

Energy Value Units
SCF Done: -1649.30278216 Eh
Zero-point correction 0.098280 Eh
Thermal correction to Energy 0.107851 Eh
Thermal correction to Enthalpy 0.108795 Eh
Thermal correction to Gibbs Free Energy 0.061235 Eh
Sum of electronic and zero-point Energies -1649.204502 Eh
Sum of electronic and thermal Energies -1649.194931 Eh
Sum of electronic and thermal Enthalpies -1649.193987 Eh
Sum of electronic and thermal Free Energies -1649.241547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8112 -1.1140 2.1042 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6308 -73.8897 -79.4126 -0.8231 -5.1320 -3.3984

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