GENERAL INFO

Title: 000045335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 1 N 1 O 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: -1441.56103567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 -2.3290 -0.3121 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7572 -164.7779 -149.6116 2.8725 1.4918 10.6133

JOB |

Energies

Energy Value Units
SCF Done: -1441.56100616 Eh
Zero-point correction 0.414829 Eh
Thermal correction to Energy 0.440615 Eh
Thermal correction to Enthalpy 0.441560 Eh
Thermal correction to Gibbs Free Energy 0.351724 Eh
Sum of electronic and zero-point Energies -1441.146177 Eh
Sum of electronic and thermal Energies -1441.120391 Eh
Sum of electronic and thermal Enthalpies -1441.119446 Eh
Sum of electronic and thermal Free Energies -1441.209282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 -2.3034 0.4596 2.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8839 -164.4035 -148.4353 -3.2513 1.4355 -9.5022

Report data Creative Commons License
This HTML file Creative Commons License