GENERAL INFO

Title: 000200725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 N 1 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: -1395.80689492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5740 1.2143 -5.3721 6.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7000 -101.2349 -104.8263 2.8998 2.5183 6.5694

JOB |

Energies

Energy Value Units
SCF Done: -1395.80686713 Eh
Zero-point correction 0.247220 Eh
Thermal correction to Energy 0.265572 Eh
Thermal correction to Enthalpy 0.266516 Eh
Thermal correction to Gibbs Free Energy 0.197887 Eh
Sum of electronic and zero-point Energies -1395.559647 Eh
Sum of electronic and thermal Energies -1395.541295 Eh
Sum of electronic and thermal Enthalpies -1395.540351 Eh
Sum of electronic and thermal Free Energies -1395.608981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6064 2.7819 3.7619 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9909 -95.3828 -105.9744 -2.2076 1.9434 -1.7218

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