GENERAL INFO

Title: 000060153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1207.25932633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3292 6.0835 -0.2335 6.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0814 -127.0585 -107.3365 7.6499 -0.6552 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -1207.25928337 Eh
Zero-point correction 0.268333 Eh
Thermal correction to Energy 0.286385 Eh
Thermal correction to Enthalpy 0.287329 Eh
Thermal correction to Gibbs Free Energy 0.220947 Eh
Sum of electronic and zero-point Energies -1206.990950 Eh
Sum of electronic and thermal Energies -1206.972898 Eh
Sum of electronic and thermal Enthalpies -1206.971954 Eh
Sum of electronic and thermal Free Energies -1207.038336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3006 -6.5238 -0.5501 6.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9410 -126.5772 -107.3253 -3.8612 -0.3775 -1.4776

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