GENERAL INFO

Title: 000251755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2NO3P
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: -1777.92405743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5144 0.4176 -3.2026 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8004 -109.5413 -106.5241 -3.3105 -8.2279 3.7872

JOB |

Energies

Energy Value Units
SCF Done: -1777.92396468 Eh
Zero-point correction 0.207326 Eh
Thermal correction to Energy 0.223887 Eh
Thermal correction to Enthalpy 0.224831 Eh
Thermal correction to Gibbs Free Energy 0.160937 Eh
Sum of electronic and zero-point Energies -1777.716639 Eh
Sum of electronic and thermal Energies -1777.700077 Eh
Sum of electronic and thermal Enthalpies -1777.699133 Eh
Sum of electronic and thermal Free Energies -1777.763028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2512 -1.0638 -3.2493 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9749 -103.7717 -106.1968 -5.0451 -5.0350 8.4158

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