GENERAL INFO

Title: 000039798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 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: -1815.97818614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3405 -2.3249 2.6666 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7177 -123.2416 -112.0538 0.7737 4.3119 10.5266

JOB |

Energies

Energy Value Units
SCF Done: -1815.97807922 Eh
Zero-point correction 0.214981 Eh
Thermal correction to Energy 0.232094 Eh
Thermal correction to Enthalpy 0.233038 Eh
Thermal correction to Gibbs Free Energy 0.166485 Eh
Sum of electronic and zero-point Energies -1815.763098 Eh
Sum of electronic and thermal Energies -1815.745985 Eh
Sum of electronic and thermal Enthalpies -1815.745041 Eh
Sum of electronic and thermal Free Energies -1815.811594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5911 1.0188 1.2516 4.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7918 -122.0804 -106.8306 13.1150 -1.5528 -4.2113

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