GENERAL INFO

Title: 000053195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 1 O 3
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: -1549.10312039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0560 4.5109 -3.5023 8.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7179 -102.4396 -100.6628 2.4661 10.1590 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1549.10305781 Eh
Zero-point correction 0.192068 Eh
Thermal correction to Energy 0.207513 Eh
Thermal correction to Enthalpy 0.208458 Eh
Thermal correction to Gibbs Free Energy 0.145774 Eh
Sum of electronic and zero-point Energies -1548.910989 Eh
Sum of electronic and thermal Energies -1548.895544 Eh
Sum of electronic and thermal Enthalpies -1548.894600 Eh
Sum of electronic and thermal Free Energies -1548.957284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8347 -3.9407 4.4398 8.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8671 -100.4962 -100.9405 -5.7544 -10.8692 -3.3582

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