GENERAL INFO

Title: 000048032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 Cl 1 N 3 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: -1592.35693680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 -6.8928 -1.5489 7.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5139 -161.6837 -175.2301 10.6478 -0.6344 0.3585

JOB |

Energies

Energy Value Units
SCF Done: -1592.35695943 Eh
Zero-point correction 0.482696 Eh
Thermal correction to Energy 0.511770 Eh
Thermal correction to Enthalpy 0.512714 Eh
Thermal correction to Gibbs Free Energy 0.419704 Eh
Sum of electronic and zero-point Energies -1591.874264 Eh
Sum of electronic and thermal Energies -1591.845190 Eh
Sum of electronic and thermal Enthalpies -1591.844246 Eh
Sum of electronic and thermal Free Energies -1591.937256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 -6.8877 1.6782 7.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8729 -162.3550 -175.2689 -13.0875 0.0611 -0.4540

Report data Creative Commons License
This HTML file Creative Commons License