GENERAL INFO

Title: 000293487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O3
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: -1222.36413863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0523 3.5442 0.0945 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3725 -97.7859 -110.6864 -8.3842 4.1041 3.6147

JOB |

Energies

Energy Value Units
SCF Done: -1222.36413840 Eh
Zero-point correction 0.251831 Eh
Thermal correction to Energy 0.269850 Eh
Thermal correction to Enthalpy 0.270794 Eh
Thermal correction to Gibbs Free Energy 0.203277 Eh
Sum of electronic and zero-point Energies -1222.112307 Eh
Sum of electronic and thermal Energies -1222.094288 Eh
Sum of electronic and thermal Enthalpies -1222.093344 Eh
Sum of electronic and thermal Free Energies -1222.160862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8809 3.6391 0.0378 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6349 -96.9555 -110.4870 10.5434 5.3251 -2.4877

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