GENERAL INFO

Title: 000052333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 O 3
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: -1554.79850891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 -0.2187 0.4629 2.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1644 -170.3944 -159.8914 8.9401 1.9312 2.9931

JOB |

Energies

Energy Value Units
SCF Done: -1554.79837345 Eh
Zero-point correction 0.424029 Eh
Thermal correction to Energy 0.448977 Eh
Thermal correction to Enthalpy 0.449921 Eh
Thermal correction to Gibbs Free Energy 0.368272 Eh
Sum of electronic and zero-point Energies -1554.374344 Eh
Sum of electronic and thermal Energies -1554.349396 Eh
Sum of electronic and thermal Enthalpies -1554.348452 Eh
Sum of electronic and thermal Free Energies -1554.430101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6964 -0.2553 -0.4060 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9300 -170.7500 -159.2307 -8.4292 3.2254 -1.1652

Report data Creative Commons License
This HTML file Creative Commons License