GENERAL INFO

Title: 000108364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1536.08063198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4508 0.8674 0.7024 1.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5783 -129.2995 -170.7999 -8.4432 -1.3618 2.9243

JOB |

Energies

Energy Value Units
SCF Done: -1536.08064402 Eh
Zero-point correction 0.445535 Eh
Thermal correction to Energy 0.470748 Eh
Thermal correction to Enthalpy 0.471692 Eh
Thermal correction to Gibbs Free Energy 0.390005 Eh
Sum of electronic and zero-point Energies -1535.635109 Eh
Sum of electronic and thermal Energies -1535.609896 Eh
Sum of electronic and thermal Enthalpies -1535.608952 Eh
Sum of electronic and thermal Free Energies -1535.690639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2883 -1.2519 -1.0684 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9161 -130.1632 -170.2486 6.5520 3.1323 4.7342

Report data Creative Commons License
This HTML file Creative Commons License