GENERAL INFO

Title: 000185159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 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: -1382.19611894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9106 3.8793 -0.4139 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5483 -131.6987 -167.2537 -5.2607 -1.2141 -6.1395

JOB |

Energies

Energy Value Units
SCF Done: -1382.19607803 Eh
Zero-point correction 0.386374 Eh
Thermal correction to Energy 0.408366 Eh
Thermal correction to Enthalpy 0.409310 Eh
Thermal correction to Gibbs Free Energy 0.337617 Eh
Sum of electronic and zero-point Energies -1381.809704 Eh
Sum of electronic and thermal Energies -1381.787712 Eh
Sum of electronic and thermal Enthalpies -1381.786768 Eh
Sum of electronic and thermal Free Energies -1381.858461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8652 3.9396 -0.2542 5.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9205 -130.4666 -168.2406 4.0660 -1.0455 4.6336

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