GENERAL INFO

Title: 000071837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1342.23197413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1046 -5.4081 -0.2554 5.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6852 -122.2659 -134.8641 -3.2370 -4.4095 3.7688

JOB |

Energies

Energy Value Units
SCF Done: -1342.23204274 Eh
Zero-point correction 0.362938 Eh
Thermal correction to Energy 0.386273 Eh
Thermal correction to Enthalpy 0.387218 Eh
Thermal correction to Gibbs Free Energy 0.306610 Eh
Sum of electronic and zero-point Energies -1341.869105 Eh
Sum of electronic and thermal Energies -1341.845769 Eh
Sum of electronic and thermal Enthalpies -1341.844825 Eh
Sum of electronic and thermal Free Energies -1341.925433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 5.3463 0.7042 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9011 -122.3073 -135.7591 -5.0271 3.9991 -1.5614

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