GENERAL INFO

Title: 000001345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 2 O 1
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: -1456.22221389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5578 -1.6362 0.7404 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9508 -135.5626 -156.8909 -5.3616 9.5422 -0.4574

JOB |

Energies

Energy Value Units
SCF Done: -1456.22227443 Eh
Zero-point correction 0.366917 Eh
Thermal correction to Energy 0.390479 Eh
Thermal correction to Enthalpy 0.391423 Eh
Thermal correction to Gibbs Free Energy 0.311876 Eh
Sum of electronic and zero-point Energies -1455.855358 Eh
Sum of electronic and thermal Energies -1455.831795 Eh
Sum of electronic and thermal Enthalpies -1455.830851 Eh
Sum of electronic and thermal Free Energies -1455.910399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5523 -1.7963 0.1465 3.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9083 -136.2550 -154.3245 -7.3823 10.5131 2.9865

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