GENERAL INFO

Title: 000252581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159102
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: -1222.37068145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7285 6.7118 -1.3323 7.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1054 -111.6115 -108.0377 -30.5923 3.1949 -2.8769

JOB |

Energies

Energy Value Units
SCF Done: -1222.37070199 Eh
Zero-point correction 0.253042 Eh
Thermal correction to Energy 0.270045 Eh
Thermal correction to Enthalpy 0.270989 Eh
Thermal correction to Gibbs Free Energy 0.206866 Eh
Sum of electronic and zero-point Energies -1222.117660 Eh
Sum of electronic and thermal Energies -1222.100657 Eh
Sum of electronic and thermal Enthalpies -1222.099713 Eh
Sum of electronic and thermal Free Energies -1222.163836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1018 7.4648 -0.7615 7.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2692 -98.6973 -108.4938 -30.0294 0.3248 -2.8714

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