GENERAL INFO

Title: 000276036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O2
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: -1106.74474702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9093 -4.0433 0.0006 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7035 -89.6399 -97.2319 -1.2154 -0.0046 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1106.74474112 Eh
Zero-point correction 0.195395 Eh
Thermal correction to Energy 0.210390 Eh
Thermal correction to Enthalpy 0.211334 Eh
Thermal correction to Gibbs Free Energy 0.151047 Eh
Sum of electronic and zero-point Energies -1106.549346 Eh
Sum of electronic and thermal Energies -1106.534351 Eh
Sum of electronic and thermal Enthalpies -1106.533407 Eh
Sum of electronic and thermal Free Energies -1106.593694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0042 3.9735 0.0001 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0608 -89.3413 -97.2318 2.3290 0.0013 -0.0003

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