GENERAL INFO

Title: 000164942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1472.75890957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2960 1.9731 1.9769 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6445 -93.8644 -94.3662 -9.3665 -2.9591 3.1417

JOB |

Energies

Energy Value Units
SCF Done: -1472.75891244 Eh
Zero-point correction 0.162915 Eh
Thermal correction to Energy 0.177365 Eh
Thermal correction to Enthalpy 0.178309 Eh
Thermal correction to Gibbs Free Energy 0.119983 Eh
Sum of electronic and zero-point Energies -1472.595997 Eh
Sum of electronic and thermal Energies -1472.581547 Eh
Sum of electronic and thermal Enthalpies -1472.580603 Eh
Sum of electronic and thermal Free Energies -1472.638930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2243 2.0556 2.0104 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0511 -93.5883 -94.4273 -9.9333 -3.7851 3.0943

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