GENERAL INFO

Title: 000171578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1262.87574015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.4385 -4.5270 1.2478 22.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2276 -105.5297 -103.0553 11.2020 14.9557 -0.3243

JOB |

Energies

Energy Value Units
SCF Done: -1262.87568809 Eh
Zero-point correction 0.298012 Eh
Thermal correction to Energy 0.318359 Eh
Thermal correction to Enthalpy 0.319303 Eh
Thermal correction to Gibbs Free Energy 0.244762 Eh
Sum of electronic and zero-point Energies -1262.577676 Eh
Sum of electronic and thermal Energies -1262.557329 Eh
Sum of electronic and thermal Enthalpies -1262.556385 Eh
Sum of electronic and thermal Free Energies -1262.630926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8939 -3.0196 2.9116 23.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
7.9470 -96.0396 -105.9010 31.4444 2.2152 3.0541

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