GENERAL INFO

Title: 000108842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 5 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: -3174.47994319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8566 -1.6605 0.8073 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5746 -143.4641 -143.7064 10.3721 9.0764 3.7453

JOB |

Energies

Energy Value Units
SCF Done: -3174.48006101 Eh
Zero-point correction 0.129211 Eh
Thermal correction to Energy 0.148085 Eh
Thermal correction to Enthalpy 0.149030 Eh
Thermal correction to Gibbs Free Energy 0.077860 Eh
Sum of electronic and zero-point Energies -3174.350850 Eh
Sum of electronic and thermal Energies -3174.331976 Eh
Sum of electronic and thermal Enthalpies -3174.331031 Eh
Sum of electronic and thermal Free Energies -3174.402201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3869 -2.3819 0.4507 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6835 -144.0386 -144.9189 10.1939 9.7909 3.5362

Report data Creative Commons License
This HTML file Creative Commons License