GENERAL INFO

Title: 000043761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1513.78536309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 -1.0088 0.2553 2.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4241 -155.7334 -160.6155 15.7768 -6.4774 1.2613

JOB |

Energies

Energy Value Units
SCF Done: -1513.78533258 Eh
Zero-point correction 0.428581 Eh
Thermal correction to Energy 0.452912 Eh
Thermal correction to Enthalpy 0.453856 Eh
Thermal correction to Gibbs Free Energy 0.369401 Eh
Sum of electronic and zero-point Energies -1513.356752 Eh
Sum of electronic and thermal Energies -1513.332420 Eh
Sum of electronic and thermal Enthalpies -1513.331476 Eh
Sum of electronic and thermal Free Energies -1513.415932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 0.9906 -0.1660 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4815 -155.2438 -160.3322 -15.2256 5.0376 1.4337

Report data Creative Commons License
This HTML file Creative Commons License