GENERAL INFO

Title: 000003341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 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: -1358.53130551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1781 0.8115 0.3196 1.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3554 -115.2490 -128.2234 -3.0064 -5.9625 -9.4961

JOB |

Energies

Energy Value Units
SCF Done: -1358.53131902 Eh
Zero-point correction 0.287964 Eh
Thermal correction to Energy 0.306723 Eh
Thermal correction to Enthalpy 0.307667 Eh
Thermal correction to Gibbs Free Energy 0.240976 Eh
Sum of electronic and zero-point Energies -1358.243355 Eh
Sum of electronic and thermal Energies -1358.224596 Eh
Sum of electronic and thermal Enthalpies -1358.223652 Eh
Sum of electronic and thermal Free Energies -1358.290343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 0.7980 0.1954 1.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0239 -116.8259 -127.7241 -2.9050 -5.5819 -10.7380

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