GENERAL INFO

Title: 000097376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 3
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: -1284.82345207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6869 0.6613 -2.8672 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6031 -126.7817 -124.3057 7.5474 -4.1652 -8.3787

JOB |

Energies

Energy Value Units
SCF Done: -1284.82341936 Eh
Zero-point correction 0.319121 Eh
Thermal correction to Energy 0.340046 Eh
Thermal correction to Enthalpy 0.340991 Eh
Thermal correction to Gibbs Free Energy 0.263094 Eh
Sum of electronic and zero-point Energies -1284.504298 Eh
Sum of electronic and thermal Energies -1284.483373 Eh
Sum of electronic and thermal Enthalpies -1284.482429 Eh
Sum of electronic and thermal Free Energies -1284.560325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7880 0.7261 -2.7894 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4008 -124.7176 -124.8478 7.0051 -2.1327 -9.2447

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