GENERAL INFO

Title: 000030632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1510.89154070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6699 2.2825 1.4233 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1918 -94.1951 -101.5702 -8.8502 -3.5901 -1.0994

JOB |

Energies

Energy Value Units
SCF Done: -1510.89156127 Eh
Zero-point correction 0.171286 Eh
Thermal correction to Energy 0.185284 Eh
Thermal correction to Enthalpy 0.186228 Eh
Thermal correction to Gibbs Free Energy 0.130465 Eh
Sum of electronic and zero-point Energies -1510.720275 Eh
Sum of electronic and thermal Energies -1510.706277 Eh
Sum of electronic and thermal Enthalpies -1510.705333 Eh
Sum of electronic and thermal Free Energies -1510.761096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7284 -1.9001 1.8192 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5919 -92.8197 -101.9368 -6.9927 5.9948 -0.3081

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