GENERAL INFO

Title: 000156733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 8 O 3 P 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: -4783.32886351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8220 -0.6059 -3.1666 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2285 -216.8337 -215.0592 0.0432 -0.6578 0.5264

JOB |

Energies

Energy Value Units
SCF Done: -4783.32867047 Eh
Zero-point correction 0.177442 Eh
Thermal correction to Energy 0.204694 Eh
Thermal correction to Enthalpy 0.205638 Eh
Thermal correction to Gibbs Free Energy 0.113935 Eh
Sum of electronic and zero-point Energies -4783.151229 Eh
Sum of electronic and thermal Energies -4783.123977 Eh
Sum of electronic and thermal Enthalpies -4783.123032 Eh
Sum of electronic and thermal Free Energies -4783.214735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 1.9297 3.1602 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9817 -211.3519 -214.6072 -0.0594 -0.1031 0.4789

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