GENERAL INFO

Title: 000033986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 3 N 1 O 3
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: -2276.10031750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8375 -2.1333 3.7012 9.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2132 -160.6609 -153.6548 6.9731 6.2088 -1.3356

JOB |

Energies

Energy Value Units
SCF Done: -2276.10030981 Eh
Zero-point correction 0.244356 Eh
Thermal correction to Energy 0.266223 Eh
Thermal correction to Enthalpy 0.267167 Eh
Thermal correction to Gibbs Free Energy 0.188294 Eh
Sum of electronic and zero-point Energies -2275.855954 Eh
Sum of electronic and thermal Energies -2275.834087 Eh
Sum of electronic and thermal Enthalpies -2275.833143 Eh
Sum of electronic and thermal Free Energies -2275.912016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8215 1.5908 -3.9992 9.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3325 -161.7655 -153.8584 -6.5306 -3.6238 0.5097

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