GENERAL INFO

Title: 000056357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 2 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1325.42143249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.9052 -1.7112 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9513 -68.8717 -71.8441 -7.6567 3.0095 -6.4833

JOB |

Energies

Energy Value Units
SCF Done: -1325.42137829 Eh
Zero-point correction 0.228989 Eh
Thermal correction to Energy 0.243438 Eh
Thermal correction to Enthalpy 0.244382 Eh
Thermal correction to Gibbs Free Energy 0.186019 Eh
Sum of electronic and zero-point Energies -1325.192389 Eh
Sum of electronic and thermal Energies -1325.177940 Eh
Sum of electronic and thermal Enthalpies -1325.176996 Eh
Sum of electronic and thermal Free Energies -1325.235359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0826 2.1778 2.3393 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1360 -66.6467 -69.5393 5.2821 -1.8690 -6.8431

Report data Creative Commons License
This HTML file Creative Commons License