GENERAL INFO

Title: 000158076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 O 1
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: -1281.92813179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3925 2.6105 0.8714 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5127 -129.2689 -126.1918 -1.9615 -0.8608 -7.9161

JOB |

Energies

Energy Value Units
SCF Done: -1281.92813167 Eh
Zero-point correction 0.325012 Eh
Thermal correction to Energy 0.345477 Eh
Thermal correction to Enthalpy 0.346421 Eh
Thermal correction to Gibbs Free Energy 0.273327 Eh
Sum of electronic and zero-point Energies -1281.603119 Eh
Sum of electronic and thermal Energies -1281.582655 Eh
Sum of electronic and thermal Enthalpies -1281.581710 Eh
Sum of electronic and thermal Free Energies -1281.654804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3861 -2.6004 0.9176 3.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6111 -129.3571 -126.5713 -2.0428 1.3399 8.0154

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