GENERAL INFO

Title: 000257444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2O3
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: -1337.75630416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7142 0.5544 -0.3156 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4796 -110.9948 -139.3311 4.5148 -9.6175 5.3003

JOB |

Energies

Energy Value Units
SCF Done: -1337.75631942 Eh
Zero-point correction 0.290639 Eh
Thermal correction to Energy 0.310491 Eh
Thermal correction to Enthalpy 0.311435 Eh
Thermal correction to Gibbs Free Energy 0.238778 Eh
Sum of electronic and zero-point Energies -1337.465680 Eh
Sum of electronic and thermal Energies -1337.445829 Eh
Sum of electronic and thermal Enthalpies -1337.444884 Eh
Sum of electronic and thermal Free Energies -1337.517542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7075 -0.6302 -0.2563 4.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4592 -114.0697 -134.5759 -1.0887 10.9033 9.7122

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