GENERAL INFO

Title: 000146934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 N 2 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: -1417.39434582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2849 3.0314 3.2220 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5446 -141.3943 -134.3017 -14.0249 -3.6000 7.0124

JOB |

Energies

Energy Value Units
SCF Done: -1417.39432554 Eh
Zero-point correction 0.367731 Eh
Thermal correction to Energy 0.391806 Eh
Thermal correction to Enthalpy 0.392750 Eh
Thermal correction to Gibbs Free Energy 0.311580 Eh
Sum of electronic and zero-point Energies -1417.026595 Eh
Sum of electronic and thermal Energies -1417.002519 Eh
Sum of electronic and thermal Enthalpies -1417.001575 Eh
Sum of electronic and thermal Free Energies -1417.082745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5796 -4.6170 0.9926 4.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9789 -125.3652 -142.7597 -14.7883 -6.0067 -5.4304

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