GENERAL INFO

Title: 000229475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141557
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: -1777.91026833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2273 0.9729 -3.6202 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1450 -95.4198 -104.9352 -3.5635 -12.3572 13.7158

JOB |

Energies

Energy Value Units
SCF Done: -1777.91027471 Eh
Zero-point correction 0.207207 Eh
Thermal correction to Energy 0.224617 Eh
Thermal correction to Enthalpy 0.225562 Eh
Thermal correction to Gibbs Free Energy 0.159451 Eh
Sum of electronic and zero-point Energies -1777.703068 Eh
Sum of electronic and thermal Energies -1777.685657 Eh
Sum of electronic and thermal Enthalpies -1777.684713 Eh
Sum of electronic and thermal Free Energies -1777.750824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 0.9787 -3.7809 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4825 -95.4379 -100.1821 -0.7707 -13.4587 14.0751

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