GENERAL INFO

Title: 000058127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 1
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: -1189.81653502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9941 -3.1167 -1.6102 5.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2143 -116.8118 -118.2843 0.7360 -3.0981 3.9952

JOB |

Energies

Energy Value Units
SCF Done: -1189.81655558 Eh
Zero-point correction 0.325688 Eh
Thermal correction to Energy 0.345694 Eh
Thermal correction to Enthalpy 0.346638 Eh
Thermal correction to Gibbs Free Energy 0.273731 Eh
Sum of electronic and zero-point Energies -1189.490867 Eh
Sum of electronic and thermal Energies -1189.470862 Eh
Sum of electronic and thermal Enthalpies -1189.469918 Eh
Sum of electronic and thermal Free Energies -1189.542824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9566 3.3136 -1.2726 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3041 -116.1950 -119.0338 -0.1357 3.5337 -3.8478

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