GENERAL INFO

Title: 000228475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O2
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: -1145.99462814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 1.7959 0.5341 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4080 -87.1894 -102.9848 -17.0268 -2.1163 3.2684

JOB |

Energies

Energy Value Units
SCF Done: -1145.99463444 Eh
Zero-point correction 0.222842 Eh
Thermal correction to Energy 0.239256 Eh
Thermal correction to Enthalpy 0.240201 Eh
Thermal correction to Gibbs Free Energy 0.176883 Eh
Sum of electronic and zero-point Energies -1145.771793 Eh
Sum of electronic and thermal Energies -1145.755378 Eh
Sum of electronic and thermal Enthalpies -1145.754434 Eh
Sum of electronic and thermal Free Energies -1145.817752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 1.8048 0.3848 1.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9772 -83.7296 -103.4797 -13.9937 -0.2541 2.1866

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