GENERAL INFO

Title: 000071164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 Cl 3 N 2 O 3 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: -2410.32805474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0288 3.6419 0.0438 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8978 -143.1757 -149.8210 7.1408 5.6472 -8.9124

JOB |

Energies

Energy Value Units
SCF Done: -2410.32794976 Eh
Zero-point correction 0.299580 Eh
Thermal correction to Energy 0.322751 Eh
Thermal correction to Enthalpy 0.323695 Eh
Thermal correction to Gibbs Free Energy 0.241032 Eh
Sum of electronic and zero-point Energies -2410.028370 Eh
Sum of electronic and thermal Energies -2410.005199 Eh
Sum of electronic and thermal Enthalpies -2410.004255 Eh
Sum of electronic and thermal Free Energies -2410.086918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 -4.6009 0.8911 4.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2542 -135.3949 -143.8664 -11.6237 -7.7028 -6.6740

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