GENERAL INFO

Title: 000259878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.96888298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4071 -3.2943 0.4722 4.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0355 -100.3031 -102.6101 14.4963 2.9111 -2.8347

JOB |

Energies

Energy Value Units
SCF Done: -1181.96889948 Eh
Zero-point correction 0.202727 Eh
Thermal correction to Energy 0.218262 Eh
Thermal correction to Enthalpy 0.219206 Eh
Thermal correction to Gibbs Free Energy 0.156974 Eh
Sum of electronic and zero-point Energies -1181.766172 Eh
Sum of electronic and thermal Energies -1181.750637 Eh
Sum of electronic and thermal Enthalpies -1181.749693 Eh
Sum of electronic and thermal Free Energies -1181.811925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5502 -3.0328 -0.9413 4.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3517 -100.1771 -101.8339 -16.8754 0.6113 2.6831

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