GENERAL INFO

Title: 000288708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15Cl2N2O3P
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: -1871.22207371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5352 0.5090 1.0167 4.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4490 -129.5090 -109.5832 8.8618 -12.3160 -1.6763

JOB |

Energies

Energy Value Units
SCF Done: -1871.22197125 Eh
Zero-point correction 0.230425 Eh
Thermal correction to Energy 0.248980 Eh
Thermal correction to Enthalpy 0.249924 Eh
Thermal correction to Gibbs Free Energy 0.179397 Eh
Sum of electronic and zero-point Energies -1870.991546 Eh
Sum of electronic and thermal Energies -1870.972991 Eh
Sum of electronic and thermal Enthalpies -1870.972047 Eh
Sum of electronic and thermal Free Energies -1871.042575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1705 0.7234 -1.9861 4.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3564 -128.0922 -110.8602 -8.9235 -10.7257 9.6944

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