GENERAL INFO

Title: 000054995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 3 N 1 O 2
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: -2200.96742130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1562 1.9025 -2.1923 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6864 -150.1114 -150.9453 2.3989 11.6565 0.3197

JOB |

Energies

Energy Value Units
SCF Done: -2200.96746794 Eh
Zero-point correction 0.239800 Eh
Thermal correction to Energy 0.260675 Eh
Thermal correction to Enthalpy 0.261620 Eh
Thermal correction to Gibbs Free Energy 0.188714 Eh
Sum of electronic and zero-point Energies -2200.727668 Eh
Sum of electronic and thermal Energies -2200.706793 Eh
Sum of electronic and thermal Enthalpies -2200.705848 Eh
Sum of electronic and thermal Free Energies -2200.778754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 -2.5018 1.1075 4.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4670 -149.9996 -150.6207 1.6798 -11.3112 1.0035

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