GENERAL INFO

Title: 000166439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 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: -1089.57106453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6325 -2.2815 1.3333 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9303 -97.3489 -98.4181 1.5678 -6.8802 -9.5115

JOB |

Energies

Energy Value Units
SCF Done: -1089.57105216 Eh
Zero-point correction 0.186864 Eh
Thermal correction to Energy 0.199689 Eh
Thermal correction to Enthalpy 0.200633 Eh
Thermal correction to Gibbs Free Energy 0.145751 Eh
Sum of electronic and zero-point Energies -1089.384188 Eh
Sum of electronic and thermal Energies -1089.371363 Eh
Sum of electronic and thermal Enthalpies -1089.370419 Eh
Sum of electronic and thermal Free Energies -1089.425301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3151 2.3926 -1.2488 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6129 -95.0893 -99.0336 -1.9746 5.2337 -10.6222

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