GENERAL INFO

Title: 000295408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3N2O
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: -2103.82742570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3810 -4.4044 0.0000 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3231 -122.3068 -142.1833 -11.3567 -0.0004 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -2103.82739317 Eh
Zero-point correction 0.219655 Eh
Thermal correction to Energy 0.238678 Eh
Thermal correction to Enthalpy 0.239622 Eh
Thermal correction to Gibbs Free Energy 0.169492 Eh
Sum of electronic and zero-point Energies -2103.607738 Eh
Sum of electronic and thermal Energies -2103.588715 Eh
Sum of electronic and thermal Enthalpies -2103.587771 Eh
Sum of electronic and thermal Free Energies -2103.657901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2483 4.4438 0.0000 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2363 -121.8483 -142.1829 10.9455 0.0003 0.0013

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