GENERAL INFO

Title: 000238984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.23607055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8606 -0.5187 -0.4501 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0588 -118.8388 -121.0531 0.4706 5.0314 -4.9663

JOB |

Energies

Energy Value Units
SCF Done: -1282.23606210 Eh
Zero-point correction 0.261691 Eh
Thermal correction to Energy 0.278847 Eh
Thermal correction to Enthalpy 0.279791 Eh
Thermal correction to Gibbs Free Energy 0.214593 Eh
Sum of electronic and zero-point Energies -1281.974371 Eh
Sum of electronic and thermal Energies -1281.957215 Eh
Sum of electronic and thermal Enthalpies -1281.956271 Eh
Sum of electronic and thermal Free Energies -1282.021469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8304 0.2002 -0.7374 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2264 -115.0114 -124.5033 -1.9003 -4.8413 1.5674

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