GENERAL INFO

Title: 000253842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O2
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: -1107.97858796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2440 0.2421 -0.2426 0.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6858 -89.6006 -99.3067 -3.7323 3.8862 -3.6747

JOB |

Energies

Energy Value Units
SCF Done: -1107.97857505 Eh
Zero-point correction 0.220133 Eh
Thermal correction to Energy 0.235531 Eh
Thermal correction to Enthalpy 0.236475 Eh
Thermal correction to Gibbs Free Energy 0.174753 Eh
Sum of electronic and zero-point Energies -1107.758442 Eh
Sum of electronic and thermal Energies -1107.743044 Eh
Sum of electronic and thermal Enthalpies -1107.742100 Eh
Sum of electronic and thermal Free Energies -1107.803822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2588 0.1900 -0.2719 0.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5062 -91.1841 -98.1737 -2.8402 4.5068 -4.5020

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