GENERAL INFO

Title: 000143824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77654
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: -1477.52661113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7226 -3.3945 -0.0698 4.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4499 -103.4190 -96.9397 0.8448 0.2026 -0.2079

JOB |

Energies

Energy Value Units
SCF Done: -1477.52658266 Eh
Zero-point correction 0.248753 Eh
Thermal correction to Energy 0.267074 Eh
Thermal correction to Enthalpy 0.268018 Eh
Thermal correction to Gibbs Free Energy 0.200498 Eh
Sum of electronic and zero-point Energies -1477.277829 Eh
Sum of electronic and thermal Energies -1477.259509 Eh
Sum of electronic and thermal Enthalpies -1477.258565 Eh
Sum of electronic and thermal Free Energies -1477.326085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9845 0.6156 3.1072 4.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3549 -97.1922 -102.8882 0.6573 2.8537 -1.2498

Report data Creative Commons License
This HTML file Creative Commons License