GENERAL INFO

Title: 000178833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1106.73809231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2219 -1.3534 0.1587 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5115 -87.3182 -97.1001 17.2140 -1.8258 -1.6214

JOB |

Energies

Energy Value Units
SCF Done: -1106.73806343 Eh
Zero-point correction 0.194709 Eh
Thermal correction to Energy 0.210052 Eh
Thermal correction to Enthalpy 0.210996 Eh
Thermal correction to Gibbs Free Energy 0.150221 Eh
Sum of electronic and zero-point Energies -1106.543354 Eh
Sum of electronic and thermal Energies -1106.528012 Eh
Sum of electronic and thermal Enthalpies -1106.527067 Eh
Sum of electronic and thermal Free Energies -1106.587842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2927 -1.1807 0.0058 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3515 -84.4561 -97.3470 -15.6055 -0.0042 0.0468

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