GENERAL INFO

Title: 000177159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 5
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: -2452.62462908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 1.1784 -0.8862 1.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5851 -85.5757 -84.9999 0.7131 -0.5085 -1.1174

JOB |

Energies

Energy Value Units
SCF Done: -2452.62462671 Eh
Zero-point correction 0.037291 Eh
Thermal correction to Energy 0.047703 Eh
Thermal correction to Enthalpy 0.048648 Eh
Thermal correction to Gibbs Free Energy -0.001917 Eh
Sum of electronic and zero-point Energies -2452.587335 Eh
Sum of electronic and thermal Energies -2452.576923 Eh
Sum of electronic and thermal Enthalpies -2452.575979 Eh
Sum of electronic and thermal Free Energies -2452.626544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5045 -1.0265 -1.0523 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6342 -85.9648 -84.4479 0.6630 0.5554 1.0506

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