GENERAL INFO

Title: 000036137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 O 6 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: -2215.63416153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7419 5.9655 0.8580 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5085 -150.5436 -142.6637 -21.8151 -8.8221 -6.8373

JOB |

Energies

Energy Value Units
SCF Done: -2215.63409858 Eh
Zero-point correction 0.261735 Eh
Thermal correction to Energy 0.286484 Eh
Thermal correction to Enthalpy 0.287428 Eh
Thermal correction to Gibbs Free Energy 0.202047 Eh
Sum of electronic and zero-point Energies -2215.372363 Eh
Sum of electronic and thermal Energies -2215.347615 Eh
Sum of electronic and thermal Enthalpies -2215.346671 Eh
Sum of electronic and thermal Free Energies -2215.432051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 3.7052 -4.8079 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8336 -151.1437 -144.2237 -17.9297 15.5420 8.7569

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