GENERAL INFO

Title: 000285781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl3NO5
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: -2239.69316359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 -3.8076 -2.6270 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8496 -140.4970 -135.8221 -12.3957 -3.9411 -6.0755

JOB |

Energies

Energy Value Units
SCF Done: -2239.69304346 Eh
Zero-point correction 0.288627 Eh
Thermal correction to Energy 0.312450 Eh
Thermal correction to Enthalpy 0.313394 Eh
Thermal correction to Gibbs Free Energy 0.231220 Eh
Sum of electronic and zero-point Energies -2239.404416 Eh
Sum of electronic and thermal Energies -2239.380594 Eh
Sum of electronic and thermal Enthalpies -2239.379650 Eh
Sum of electronic and thermal Free Energies -2239.461823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1416 0.0168 2.0812 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6863 -127.3696 -134.4510 -11.5417 -4.7380 -1.6000

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