GENERAL INFO

Title: 000088775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 1 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: -1885.20920955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5277 -2.2154 0.1613 6.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2941 -163.8672 -153.6167 -13.5412 -2.2783 -16.4215

JOB |

Energies

Energy Value Units
SCF Done: -1885.20916090 Eh
Zero-point correction 0.256356 Eh
Thermal correction to Energy 0.279848 Eh
Thermal correction to Enthalpy 0.280792 Eh
Thermal correction to Gibbs Free Energy 0.198262 Eh
Sum of electronic and zero-point Energies -1884.952805 Eh
Sum of electronic and thermal Energies -1884.929313 Eh
Sum of electronic and thermal Enthalpies -1884.928369 Eh
Sum of electronic and thermal Free Energies -1885.010899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9555 -3.3118 1.0555 6.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9579 -178.2536 -145.6958 -14.9217 6.6694 -8.2920

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