GENERAL INFO

Title: 000286169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl3NO3
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: -2050.07076808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 -1.5570 -0.2090 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2645 -137.6114 -124.4386 -0.6069 0.0265 1.1046

JOB |

Energies

Energy Value Units
SCF Done: -2050.07064327 Eh
Zero-point correction 0.254101 Eh
Thermal correction to Energy 0.273015 Eh
Thermal correction to Enthalpy 0.273959 Eh
Thermal correction to Gibbs Free Energy 0.203832 Eh
Sum of electronic and zero-point Energies -2049.816542 Eh
Sum of electronic and thermal Energies -2049.797628 Eh
Sum of electronic and thermal Enthalpies -2049.796684 Eh
Sum of electronic and thermal Free Energies -2049.866811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 -1.7945 -0.2909 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3378 -138.2806 -124.4041 3.5480 0.0014 0.2370

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