GENERAL INFO

Title: 000284962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl3NO4
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: -2122.91757261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8284 -1.2470 1.8769 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2027 -128.8713 -124.6373 -1.8066 4.3936 -4.0653

JOB |

Energies

Energy Value Units
SCF Done: -2122.91747920 Eh
Zero-point correction 0.213506 Eh
Thermal correction to Energy 0.232592 Eh
Thermal correction to Enthalpy 0.233536 Eh
Thermal correction to Gibbs Free Energy 0.162986 Eh
Sum of electronic and zero-point Energies -2122.703973 Eh
Sum of electronic and thermal Energies -2122.684888 Eh
Sum of electronic and thermal Enthalpies -2122.683943 Eh
Sum of electronic and thermal Free Energies -2122.754494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4532 1.4075 -1.8907 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1491 -128.7956 -125.6562 3.3304 -5.3952 -3.8752

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