GENERAL INFO

Title: 000159923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1874.61683371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 -2.8275 1.6943 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6686 -126.5255 -128.0170 11.6754 11.1160 11.2604

JOB |

Energies

Energy Value Units
SCF Done: -1874.61668615 Eh
Zero-point correction 0.283323 Eh
Thermal correction to Energy 0.302775 Eh
Thermal correction to Enthalpy 0.303719 Eh
Thermal correction to Gibbs Free Energy 0.233644 Eh
Sum of electronic and zero-point Energies -1874.333363 Eh
Sum of electronic and thermal Energies -1874.313911 Eh
Sum of electronic and thermal Enthalpies -1874.312967 Eh
Sum of electronic and thermal Free Energies -1874.383042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6199 2.5634 -1.7995 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5085 -124.9961 -124.8647 -10.4822 -11.1121 14.3082

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