GENERAL INFO

Title: 000184127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1454.24397381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6531 3.4744 3.5803 6.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5194 -149.3677 -136.6848 -1.8204 10.5805 -6.1570

JOB |

Energies

Energy Value Units
SCF Done: -1454.24398185 Eh
Zero-point correction 0.350113 Eh
Thermal correction to Energy 0.375029 Eh
Thermal correction to Enthalpy 0.375973 Eh
Thermal correction to Gibbs Free Energy 0.289650 Eh
Sum of electronic and zero-point Energies -1453.893869 Eh
Sum of electronic and thermal Energies -1453.868953 Eh
Sum of electronic and thermal Enthalpies -1453.868009 Eh
Sum of electronic and thermal Free Energies -1453.954332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5933 4.2805 2.6457 6.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9400 -151.3707 -132.9988 1.2459 8.2418 -1.5365

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