GENERAL INFO

Title: 000144401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -978.703330854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4666 0.1212 -0.1288 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0694 -79.8028 -84.8770 2.6113 1.0714 2.0467

JOB |

Energies

Energy Value Units
SCF Done: -978.703314538 Eh
Zero-point correction 0.219243 Eh
Thermal correction to Energy 0.233543 Eh
Thermal correction to Enthalpy 0.234487 Eh
Thermal correction to Gibbs Free Energy 0.177118 Eh
Sum of electronic and zero-point Energies -978.484072 Eh
Sum of electronic and thermal Energies -978.469771 Eh
Sum of electronic and thermal Enthalpies -978.468827 Eh
Sum of electronic and thermal Free Energies -978.526196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4680 0.1472 0.0023 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3145 -79.1674 -85.6160 -2.4903 -0.0025 -0.0054

Report data Creative Commons License
This HTML file Creative Commons License