GENERAL INFO

Title: 000242713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl2NO
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: -1441.70493423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6158 2.7583 -0.2082 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1980 -99.7802 -105.3488 1.6948 -1.0604 2.2627

JOB |

Energies

Energy Value Units
SCF Done: -1441.70500102 Eh
Zero-point correction 0.277649 Eh
Thermal correction to Energy 0.295500 Eh
Thermal correction to Enthalpy 0.296445 Eh
Thermal correction to Gibbs Free Energy 0.228114 Eh
Sum of electronic and zero-point Energies -1441.427352 Eh
Sum of electronic and thermal Energies -1441.409501 Eh
Sum of electronic and thermal Enthalpies -1441.408556 Eh
Sum of electronic and thermal Free Energies -1441.476887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3805 3.1486 0.4487 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6668 -98.8466 -104.9021 -2.1917 -2.4535 -1.9565

Report data Creative Commons License
This HTML file Creative Commons License