GENERAL INFO

Title: 000140348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 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: -1209.71138217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 -2.2347 -0.0676 2.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4632 -120.9068 -117.8203 13.3082 -0.1126 -0.7291

JOB |

Energies

Energy Value Units
SCF Done: -1209.71136793 Eh
Zero-point correction 0.314468 Eh
Thermal correction to Energy 0.334367 Eh
Thermal correction to Enthalpy 0.335311 Eh
Thermal correction to Gibbs Free Energy 0.262646 Eh
Sum of electronic and zero-point Energies -1209.396900 Eh
Sum of electronic and thermal Energies -1209.377001 Eh
Sum of electronic and thermal Enthalpies -1209.376057 Eh
Sum of electronic and thermal Free Energies -1209.448722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -2.2248 -0.0411 2.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6014 -118.8917 -117.7797 -14.3531 -0.4476 0.2635

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