GENERAL INFO

Title: 000178832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 3
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: -1181.86529462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4307 2.9895 -0.4893 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2067 -95.9215 -102.3368 -10.8278 1.7997 -1.6451

JOB |

Energies

Energy Value Units
SCF Done: -1181.86531722 Eh
Zero-point correction 0.198973 Eh
Thermal correction to Energy 0.215312 Eh
Thermal correction to Enthalpy 0.216256 Eh
Thermal correction to Gibbs Free Energy 0.153162 Eh
Sum of electronic and zero-point Energies -1181.666345 Eh
Sum of electronic and thermal Energies -1181.650005 Eh
Sum of electronic and thermal Enthalpies -1181.649061 Eh
Sum of electronic and thermal Free Energies -1181.712155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6153 2.7402 -0.0025 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2363 -92.7093 -102.7042 -9.5863 -0.0373 -0.0432

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