GENERAL INFO

Title: 000243216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147886
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: -1436.92440741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0512 0.1546 0.8666 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2192 -94.7022 -98.8577 -4.5063 -1.8940 2.3961

JOB |

Energies

Energy Value Units
SCF Done: -1436.92436217 Eh
Zero-point correction 0.190415 Eh
Thermal correction to Energy 0.204466 Eh
Thermal correction to Enthalpy 0.205410 Eh
Thermal correction to Gibbs Free Energy 0.144569 Eh
Sum of electronic and zero-point Energies -1436.733948 Eh
Sum of electronic and thermal Energies -1436.719896 Eh
Sum of electronic and thermal Enthalpies -1436.718952 Eh
Sum of electronic and thermal Free Energies -1436.779793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9232 -0.2633 1.2115 3.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3529 -96.2804 -98.2187 -4.9545 -2.5760 3.2760

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