GENERAL INFO

Title: 000001683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1705.91683156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5914 0.6186 0.3216 3.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5207 -140.4650 -130.7101 2.1917 -0.9954 2.2142

JOB |

Energies

Energy Value Units
SCF Done: -1705.91684598 Eh
Zero-point correction 0.291606 Eh
Thermal correction to Energy 0.310116 Eh
Thermal correction to Enthalpy 0.311060 Eh
Thermal correction to Gibbs Free Energy 0.242907 Eh
Sum of electronic and zero-point Energies -1705.625240 Eh
Sum of electronic and thermal Energies -1705.606730 Eh
Sum of electronic and thermal Enthalpies -1705.605786 Eh
Sum of electronic and thermal Free Energies -1705.673939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5899 0.6058 0.3590 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5198 -140.6432 -130.5985 2.2103 -1.0932 1.9060

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