GENERAL INFO

Title: 000077440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 Cl 6 O 4 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: -4091.94404998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 -0.1019 1.4638 1.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2322 -210.3165 -226.9104 -0.3898 0.3557 -0.9339

JOB |

Energies

Energy Value Units
SCF Done: -4091.94402477 Eh
Zero-point correction 0.224267 Eh
Thermal correction to Energy 0.252921 Eh
Thermal correction to Enthalpy 0.253865 Eh
Thermal correction to Gibbs Free Energy 0.156650 Eh
Sum of electronic and zero-point Energies -4091.719757 Eh
Sum of electronic and thermal Energies -4091.691103 Eh
Sum of electronic and thermal Enthalpies -4091.690159 Eh
Sum of electronic and thermal Free Energies -4091.787374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 0.0649 -1.4647 1.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4256 -210.1286 -226.1968 0.3695 0.0189 -1.0423

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