GENERAL INFO

Title: 000003690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 2 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: -1796.11331547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2174 -4.9998 4.8358 7.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0820 -108.6199 -105.7069 10.7052 4.4645 3.2791

JOB |

Energies

Energy Value Units
SCF Done: -1796.11319681 Eh
Zero-point correction 0.228867 Eh
Thermal correction to Energy 0.245545 Eh
Thermal correction to Enthalpy 0.246489 Eh
Thermal correction to Gibbs Free Energy 0.181408 Eh
Sum of electronic and zero-point Energies -1795.884329 Eh
Sum of electronic and thermal Energies -1795.867652 Eh
Sum of electronic and thermal Enthalpies -1795.866707 Eh
Sum of electronic and thermal Free Energies -1795.931789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1196 5.6595 4.4729 7.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7363 -102.7500 -105.6857 6.3841 -3.3872 -3.6049

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