GENERAL INFO

Title: 000172907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107742
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: -1144.84019958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 -4.5982 2.8570 5.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9084 -97.3402 -102.1742 -2.1108 -13.1104 4.5142

JOB |

Energies

Energy Value Units
SCF Done: -1144.84015817 Eh
Zero-point correction 0.200127 Eh
Thermal correction to Energy 0.215900 Eh
Thermal correction to Enthalpy 0.216845 Eh
Thermal correction to Gibbs Free Energy 0.154941 Eh
Sum of electronic and zero-point Energies -1144.640031 Eh
Sum of electronic and thermal Energies -1144.624258 Eh
Sum of electronic and thermal Enthalpies -1144.623314 Eh
Sum of electronic and thermal Free Energies -1144.685217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3228 2.8027 -4.6364 5.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4730 -93.0197 -101.8329 4.2668 7.5377 2.1892

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