GENERAL INFO

Title: 000002708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 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: -1669.07360270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 -1.3155 0.4813 1.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2656 -146.3133 -123.4855 9.4274 3.3717 1.4764

JOB |

Energies

Energy Value Units
SCF Done: -1669.07364101 Eh
Zero-point correction 0.306617 Eh
Thermal correction to Energy 0.327214 Eh
Thermal correction to Enthalpy 0.328158 Eh
Thermal correction to Gibbs Free Energy 0.250936 Eh
Sum of electronic and zero-point Energies -1668.767024 Eh
Sum of electronic and thermal Energies -1668.746427 Eh
Sum of electronic and thermal Enthalpies -1668.745483 Eh
Sum of electronic and thermal Free Energies -1668.822705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2334 -1.3862 -0.2564 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2242 -145.1934 -123.1232 -9.9064 4.0308 1.7262

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