GENERAL INFO

Title: 000127372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 3 O 4
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: -1740.54921632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 4.3432 3.0951 5.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2101 -191.9823 -185.8091 -5.1229 13.1953 11.4803

JOB |

Energies

Energy Value Units
SCF Done: -1740.54916472 Eh
Zero-point correction 0.464767 Eh
Thermal correction to Energy 0.493006 Eh
Thermal correction to Enthalpy 0.493950 Eh
Thermal correction to Gibbs Free Energy 0.404135 Eh
Sum of electronic and zero-point Energies -1740.084398 Eh
Sum of electronic and thermal Energies -1740.056159 Eh
Sum of electronic and thermal Enthalpies -1740.055215 Eh
Sum of electronic and thermal Free Energies -1740.145030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 -5.3187 -0.1049 5.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9931 -178.3457 -198.5518 -2.5259 -13.8075 6.6617

Report data Creative Commons License
This HTML file Creative Commons License