GENERAL INFO

Title: 000221797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.92730072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8768 0.8705 -1.7895 2.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9003 -98.3773 -98.7644 2.0778 -6.6219 0.2549

JOB |

Energies

Energy Value Units
SCF Done: -1436.92730760 Eh
Zero-point correction 0.189397 Eh
Thermal correction to Energy 0.203741 Eh
Thermal correction to Enthalpy 0.204685 Eh
Thermal correction to Gibbs Free Energy 0.145466 Eh
Sum of electronic and zero-point Energies -1436.737911 Eh
Sum of electronic and thermal Energies -1436.723567 Eh
Sum of electronic and thermal Enthalpies -1436.722622 Eh
Sum of electronic and thermal Free Energies -1436.781841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9251 1.7655 -0.8698 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2346 -99.8572 -97.8828 -6.5898 2.4803 0.0562

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