GENERAL INFO

Title: 000117424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1437.12703350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3708 -3.2776 -1.6329 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2163 -98.8093 -91.8860 6.1169 -6.9899 3.2973

JOB |

Energies

Energy Value Units
SCF Done: -1437.12705610 Eh
Zero-point correction 0.200998 Eh
Thermal correction to Energy 0.216937 Eh
Thermal correction to Enthalpy 0.217881 Eh
Thermal correction to Gibbs Free Energy 0.157315 Eh
Sum of electronic and zero-point Energies -1436.926059 Eh
Sum of electronic and thermal Energies -1436.910119 Eh
Sum of electronic and thermal Enthalpies -1436.909175 Eh
Sum of electronic and thermal Free Energies -1436.969741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3245 2.5072 -1.2997 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8716 -99.8852 -91.6371 2.5827 5.3915 -6.2669

Report data Creative Commons License
This HTML file Creative Commons License