GENERAL INFO

Title: 000056272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 N 2 O 1
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: -1683.70789802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 0.2996 2.6540 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3763 -134.0529 -122.5365 -16.0269 0.9465 4.6180

JOB |

Energies

Energy Value Units
SCF Done: -1683.70789047 Eh
Zero-point correction 0.256999 Eh
Thermal correction to Energy 0.276448 Eh
Thermal correction to Enthalpy 0.277393 Eh
Thermal correction to Gibbs Free Energy 0.205615 Eh
Sum of electronic and zero-point Energies -1683.450892 Eh
Sum of electronic and thermal Energies -1683.431442 Eh
Sum of electronic and thermal Enthalpies -1683.430498 Eh
Sum of electronic and thermal Free Energies -1683.502276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 1.9516 1.9105 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2716 -131.3359 -123.3141 -11.4775 12.3069 5.6413

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