GENERAL INFO

Title: 000001218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 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: -1283.38697292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 2.0419 -0.1750 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2924 -119.0506 -122.3069 2.0209 -5.8420 -6.5783

JOB |

Energies

Energy Value Units
SCF Done: -1283.38700865 Eh
Zero-point correction 0.284550 Eh
Thermal correction to Energy 0.302049 Eh
Thermal correction to Enthalpy 0.302993 Eh
Thermal correction to Gibbs Free Energy 0.238910 Eh
Sum of electronic and zero-point Energies -1283.102459 Eh
Sum of electronic and thermal Energies -1283.084960 Eh
Sum of electronic and thermal Enthalpies -1283.084016 Eh
Sum of electronic and thermal Free Energies -1283.148099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0987 2.0067 0.4094 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5591 -121.0695 -121.5981 -2.5334 -5.4954 6.9755

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