GENERAL INFO

Title: 000021754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 2 N 1 O 2
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: -1477.61475144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8599 1.3052 -0.6724 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1369 -108.5220 -98.2939 -6.5470 -4.7245 -8.1075

JOB |

Energies

Energy Value Units
SCF Done: -1477.61477262 Eh
Zero-point correction 0.253872 Eh
Thermal correction to Energy 0.271495 Eh
Thermal correction to Enthalpy 0.272439 Eh
Thermal correction to Gibbs Free Energy 0.205793 Eh
Sum of electronic and zero-point Energies -1477.360901 Eh
Sum of electronic and thermal Energies -1477.343278 Eh
Sum of electronic and thermal Enthalpies -1477.342333 Eh
Sum of electronic and thermal Free Energies -1477.408979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8332 -1.3841 -0.6247 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9972 -107.8075 -97.4365 -8.1512 4.4796 7.4252

Report data Creative Commons License
This HTML file Creative Commons License