GENERAL INFO

Title: 000119344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 1 N 1 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: -1556.69290625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -2.6386 1.8384 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4999 -186.6581 -164.7996 -4.3551 10.2282 -0.4365

JOB |

Energies

Energy Value Units
SCF Done: -1556.69290692 Eh
Zero-point correction 0.440968 Eh
Thermal correction to Energy 0.468004 Eh
Thermal correction to Enthalpy 0.468948 Eh
Thermal correction to Gibbs Free Energy 0.379553 Eh
Sum of electronic and zero-point Energies -1556.251939 Eh
Sum of electronic and thermal Energies -1556.224903 Eh
Sum of electronic and thermal Enthalpies -1556.223959 Eh
Sum of electronic and thermal Free Energies -1556.313354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 -2.6912 1.6643 3.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0162 -185.2580 -165.2510 -1.7942 9.2343 -1.6240

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