GENERAL INFO

Title: 000105716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1538.07831548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 3.2559 -2.5963 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4804 -160.4644 -169.6836 -2.1028 3.4480 4.0936

JOB |

Energies

Energy Value Units
SCF Done: -1538.07831122 Eh
Zero-point correction 0.473284 Eh
Thermal correction to Energy 0.502495 Eh
Thermal correction to Enthalpy 0.503439 Eh
Thermal correction to Gibbs Free Energy 0.410140 Eh
Sum of electronic and zero-point Energies -1537.605027 Eh
Sum of electronic and thermal Energies -1537.575816 Eh
Sum of electronic and thermal Enthalpies -1537.574872 Eh
Sum of electronic and thermal Free Energies -1537.668171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9433 -3.3950 2.3393 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7265 -160.5225 -168.6310 3.5123 -3.5000 4.1829

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