GENERAL INFO

Title: 000225943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20ClNO3
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: -1170.69316689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 1.4788 6.0931 6.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7047 -101.3785 -102.9205 6.7786 3.0647 3.6804

JOB |

Energies

Energy Value Units
SCF Done: -1170.69318582 Eh
Zero-point correction 0.301439 Eh
Thermal correction to Energy 0.320518 Eh
Thermal correction to Enthalpy 0.321463 Eh
Thermal correction to Gibbs Free Energy 0.250399 Eh
Sum of electronic and zero-point Energies -1170.391747 Eh
Sum of electronic and thermal Energies -1170.372667 Eh
Sum of electronic and thermal Enthalpies -1170.371723 Eh
Sum of electronic and thermal Free Energies -1170.442787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -3.7215 -5.0321 6.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8718 -94.5160 -107.5695 -3.1208 1.0338 1.9739

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