GENERAL INFO

Title: 000107183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 4 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: -2638.00809670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5300 -0.4813 3.0921 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9385 -103.4361 -114.8764 -2.1799 -10.1343 -1.3767

JOB |

Energies

Energy Value Units
SCF Done: -2638.00812290 Eh
Zero-point correction 0.117830 Eh
Thermal correction to Energy 0.135326 Eh
Thermal correction to Enthalpy 0.136270 Eh
Thermal correction to Gibbs Free Energy 0.069389 Eh
Sum of electronic and zero-point Energies -2637.890293 Eh
Sum of electronic and thermal Energies -2637.872797 Eh
Sum of electronic and thermal Enthalpies -2637.871853 Eh
Sum of electronic and thermal Free Energies -2637.938734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 -0.0884 3.0374 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5470 -103.5561 -115.7100 -2.8043 -11.2419 -1.7275

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