GENERAL INFO

Title: 000051220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 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: -1144.87014705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3342 0.0012 -0.0352 5.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6914 -108.2431 -100.1297 2.0273 0.6617 -5.4033

JOB |

Energies

Energy Value Units
SCF Done: -1144.87015167 Eh
Zero-point correction 0.202561 Eh
Thermal correction to Energy 0.217402 Eh
Thermal correction to Enthalpy 0.218346 Eh
Thermal correction to Gibbs Free Energy 0.159884 Eh
Sum of electronic and zero-point Energies -1144.667591 Eh
Sum of electronic and thermal Energies -1144.652750 Eh
Sum of electronic and thermal Enthalpies -1144.651806 Eh
Sum of electronic and thermal Free Energies -1144.710268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3337 -0.0561 0.0535 5.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5959 -107.9530 -100.4705 -1.9563 0.6394 5.6558

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