GENERAL INFO

Title: 000060228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1341.01692171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 1.0265 -3.3516 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4319 -126.5747 -139.1365 -2.9709 13.6416 -0.8034

JOB |

Energies

Energy Value Units
SCF Done: -1341.01687996 Eh
Zero-point correction 0.339825 Eh
Thermal correction to Energy 0.362194 Eh
Thermal correction to Enthalpy 0.363138 Eh
Thermal correction to Gibbs Free Energy 0.284223 Eh
Sum of electronic and zero-point Energies -1340.677055 Eh
Sum of electronic and thermal Energies -1340.654686 Eh
Sum of electronic and thermal Enthalpies -1340.653742 Eh
Sum of electronic and thermal Free Energies -1340.732657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2661 -1.8955 2.9376 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0945 -126.6935 -137.9672 6.3864 -12.8758 1.9910

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