GENERAL INFO

Title: 000296251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26Cl3NO3
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: -2360.52196469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2236 0.8586 0.4517 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6373 -170.7232 -169.4704 10.2988 3.9185 -3.5661

JOB |

Energies

Energy Value Units
SCF Done: -2360.52193563 Eh
Zero-point correction 0.403386 Eh
Thermal correction to Energy 0.433377 Eh
Thermal correction to Enthalpy 0.434321 Eh
Thermal correction to Gibbs Free Energy 0.336845 Eh
Sum of electronic and zero-point Energies -2360.118549 Eh
Sum of electronic and thermal Energies -2360.088559 Eh
Sum of electronic and thermal Enthalpies -2360.087614 Eh
Sum of electronic and thermal Free Energies -2360.185091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0875 -1.5041 0.2811 5.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0392 -174.1144 -169.5568 13.6721 -2.2713 3.5024

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