GENERAL INFO

Title: 000209005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 1 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: -1667.66046240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5094 -0.4102 1.2462 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8604 -127.6159 -131.8745 0.3910 0.4633 -0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1667.66048712 Eh
Zero-point correction 0.269957 Eh
Thermal correction to Energy 0.288594 Eh
Thermal correction to Enthalpy 0.289539 Eh
Thermal correction to Gibbs Free Energy 0.218943 Eh
Sum of electronic and zero-point Energies -1667.390530 Eh
Sum of electronic and thermal Energies -1667.371893 Eh
Sum of electronic and thermal Enthalpies -1667.370949 Eh
Sum of electronic and thermal Free Energies -1667.441544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6897 0.3910 -0.9956 1.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8620 -127.9436 -132.1652 1.0629 -0.7595 0.8700

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