GENERAL INFO

Title: 000295407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189895
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: -2103.82866744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6393 -1.6785 0.0011 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3215 -126.7788 -142.2084 -6.1637 0.0032 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -2103.82865575 Eh
Zero-point correction 0.219577 Eh
Thermal correction to Energy 0.238716 Eh
Thermal correction to Enthalpy 0.239661 Eh
Thermal correction to Gibbs Free Energy 0.169147 Eh
Sum of electronic and zero-point Energies -2103.609079 Eh
Sum of electronic and thermal Energies -2103.589939 Eh
Sum of electronic and thermal Enthalpies -2103.588995 Eh
Sum of electronic and thermal Free Energies -2103.659509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6635 1.6398 -0.0011 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6812 -127.2024 -142.2083 5.5675 -0.0028 -0.0050

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