GENERAL INFO

Title: 000042345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31945
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: -1341.06630238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 0.8210 -1.9030 2.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7834 -146.2573 -132.9557 -4.3450 -2.0230 6.7686

JOB |

Energies

Energy Value Units
SCF Done: -1341.06628476 Eh
Zero-point correction 0.344381 Eh
Thermal correction to Energy 0.364801 Eh
Thermal correction to Enthalpy 0.365745 Eh
Thermal correction to Gibbs Free Energy 0.292832 Eh
Sum of electronic and zero-point Energies -1340.721904 Eh
Sum of electronic and thermal Energies -1340.701484 Eh
Sum of electronic and thermal Enthalpies -1340.700539 Eh
Sum of electronic and thermal Free Energies -1340.773453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 0.7590 1.9353 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1450 -145.6428 -133.7421 5.0751 -1.7572 -7.7705

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