GENERAL INFO

Title: 000264362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClN2O3
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: -1224.79057374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8218 -0.2753 0.0945 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1860 -118.8574 -106.9081 8.9243 -2.2732 0.4725

JOB |

Energies

Energy Value Units
SCF Done: -1224.79059933 Eh
Zero-point correction 0.297678 Eh
Thermal correction to Energy 0.316456 Eh
Thermal correction to Enthalpy 0.317400 Eh
Thermal correction to Gibbs Free Energy 0.247919 Eh
Sum of electronic and zero-point Energies -1224.492921 Eh
Sum of electronic and thermal Energies -1224.474144 Eh
Sum of electronic and thermal Enthalpies -1224.473199 Eh
Sum of electronic and thermal Free Energies -1224.542680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 -0.6281 -0.0030 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8925 -116.0556 -107.4813 11.4251 -2.8694 1.9541

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