GENERAL INFO

Title: 000228530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H3Cl7O2
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: -3866.60251307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8748 1.2365 1.9805 2.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7770 -174.2765 -172.7460 -0.3240 -0.4298 0.2404

JOB |

Energies

Energy Value Units
SCF Done: -3866.60255955 Eh
Zero-point correction 0.123316 Eh
Thermal correction to Energy 0.144674 Eh
Thermal correction to Enthalpy 0.145618 Eh
Thermal correction to Gibbs Free Energy 0.067518 Eh
Sum of electronic and zero-point Energies -3866.479243 Eh
Sum of electronic and thermal Energies -3866.457886 Eh
Sum of electronic and thermal Enthalpies -3866.456942 Eh
Sum of electronic and thermal Free Energies -3866.535042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 0.4981 -2.3373 2.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7556 -173.6805 -172.9831 -0.4106 1.4216 -1.0164

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