GENERAL INFO

Title: 000295129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO2
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: -2123.66442595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2036 -4.8626 -2.3495 5.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0537 -130.8788 -136.5010 -16.9572 -10.9137 5.1992

JOB |

Energies

Energy Value Units
SCF Done: -2123.66444371 Eh
Zero-point correction 0.207148 Eh
Thermal correction to Energy 0.225826 Eh
Thermal correction to Enthalpy 0.226770 Eh
Thermal correction to Gibbs Free Energy 0.157377 Eh
Sum of electronic and zero-point Energies -2123.457295 Eh
Sum of electronic and thermal Energies -2123.438618 Eh
Sum of electronic and thermal Enthalpies -2123.437673 Eh
Sum of electronic and thermal Free Energies -2123.507067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 5.3139 -0.9505 5.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6424 -124.6091 -139.9714 20.6013 -1.2682 0.2112

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