GENERAL INFO

Title: 000143071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 1
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: -1032.74539997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5824 -1.2041 -1.0365 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8355 -93.8033 -92.6998 -3.3575 0.1617 -1.6106

JOB |

Energies

Energy Value Units
SCF Done: -1032.74539743 Eh
Zero-point correction 0.211365 Eh
Thermal correction to Energy 0.225517 Eh
Thermal correction to Enthalpy 0.226461 Eh
Thermal correction to Gibbs Free Energy 0.169880 Eh
Sum of electronic and zero-point Energies -1032.534032 Eh
Sum of electronic and thermal Energies -1032.519880 Eh
Sum of electronic and thermal Enthalpies -1032.518936 Eh
Sum of electronic and thermal Free Energies -1032.575517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5208 -1.6847 0.0117 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2736 -93.9529 -91.6887 -0.3384 -0.0911 0.1400

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