GENERAL INFO

Title: 000246907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HCl7O2
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: -3522.86954128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3155 0.4710 -1.0300 1.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9441 -127.7169 -120.4142 -1.0670 -1.5092 -0.7755

JOB |

Energies

Energy Value Units
SCF Done: -3522.86956064 Eh
Zero-point correction 0.048320 Eh
Thermal correction to Energy 0.062629 Eh
Thermal correction to Enthalpy 0.063573 Eh
Thermal correction to Gibbs Free Energy 0.005810 Eh
Sum of electronic and zero-point Energies -3522.821241 Eh
Sum of electronic and thermal Energies -3522.806932 Eh
Sum of electronic and thermal Enthalpies -3522.805988 Eh
Sum of electronic and thermal Free Energies -3522.863750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3039 0.7358 -0.8660 1.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9959 -126.7447 -121.2763 -0.6566 -1.7730 -2.5904

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