GENERAL INFO

Title: 000272751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl3NO3
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: -2084.64578009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9541 3.0221 -1.6144 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1980 -110.3126 -128.2573 -5.0453 1.7019 2.5757

JOB |

Energies

Energy Value Units
SCF Done: -2084.64581042 Eh
Zero-point correction 0.192946 Eh
Thermal correction to Energy 0.211228 Eh
Thermal correction to Enthalpy 0.212172 Eh
Thermal correction to Gibbs Free Energy 0.141699 Eh
Sum of electronic and zero-point Energies -2084.452865 Eh
Sum of electronic and thermal Energies -2084.434583 Eh
Sum of electronic and thermal Enthalpies -2084.433639 Eh
Sum of electronic and thermal Free Energies -2084.504111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1227 2.0289 1.2994 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1022 -110.4828 -127.3301 -5.5896 2.9680 -4.4928

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