GENERAL INFO

Title: 000018332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1551.32343117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8230 0.1301 0.0612 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5951 -107.1556 -104.2749 7.8303 8.7214 15.2888

JOB |

Energies

Energy Value Units
SCF Done: -1551.32343639 Eh
Zero-point correction 0.223144 Eh
Thermal correction to Energy 0.239208 Eh
Thermal correction to Enthalpy 0.240152 Eh
Thermal correction to Gibbs Free Energy 0.176943 Eh
Sum of electronic and zero-point Energies -1551.100292 Eh
Sum of electronic and thermal Energies -1551.084229 Eh
Sum of electronic and thermal Enthalpies -1551.083285 Eh
Sum of electronic and thermal Free Energies -1551.146493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8146 -0.0668 -0.2195 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3846 -105.1564 -105.4279 -8.0264 -7.0501 15.8287

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