GENERAL INFO

Title: 000053051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 3 O 5 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: -2714.04131698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8696 1.2028 0.1575 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8078 -165.2042 -171.8333 7.7179 -5.3651 -7.1765

JOB |

Energies

Energy Value Units
SCF Done: -2714.04129735 Eh
Zero-point correction 0.266292 Eh
Thermal correction to Energy 0.292473 Eh
Thermal correction to Enthalpy 0.293417 Eh
Thermal correction to Gibbs Free Energy 0.201446 Eh
Sum of electronic and zero-point Energies -2713.775005 Eh
Sum of electronic and thermal Energies -2713.748825 Eh
Sum of electronic and thermal Enthalpies -2713.747881 Eh
Sum of electronic and thermal Free Energies -2713.839851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8539 1.0901 0.5825 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4650 -176.2930 -159.8241 -0.2542 -9.3702 3.1132

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