GENERAL INFO

Title: 000107482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1536.84395932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7107 -0.6851 -1.0122 8.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3503 -151.1790 -175.2532 -14.5921 2.1048 -1.5495

JOB |

Energies

Energy Value Units
SCF Done: -1536.84394040 Eh
Zero-point correction 0.449479 Eh
Thermal correction to Energy 0.477781 Eh
Thermal correction to Enthalpy 0.478725 Eh
Thermal correction to Gibbs Free Energy 0.388856 Eh
Sum of electronic and zero-point Energies -1536.394462 Eh
Sum of electronic and thermal Energies -1536.366160 Eh
Sum of electronic and thermal Enthalpies -1536.365216 Eh
Sum of electronic and thermal Free Energies -1536.455085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7533 -0.4036 -0.7566 8.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6907 -148.8469 -174.4066 -13.2258 -0.5277 -4.2395

Report data Creative Commons License
This HTML file Creative Commons License