GENERAL INFO

Title: 000160564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 7 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: -1347.33530007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0359 1.2684 -0.2367 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4894 -120.9168 -128.5516 12.6692 1.6318 3.9718

JOB |

Energies

Energy Value Units
SCF Done: -1347.33523777 Eh
Zero-point correction 0.301990 Eh
Thermal correction to Energy 0.323370 Eh
Thermal correction to Enthalpy 0.324314 Eh
Thermal correction to Gibbs Free Energy 0.250233 Eh
Sum of electronic and zero-point Energies -1347.033248 Eh
Sum of electronic and thermal Energies -1347.011868 Eh
Sum of electronic and thermal Enthalpies -1347.010923 Eh
Sum of electronic and thermal Free Energies -1347.085005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1003 1.1067 0.4131 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6195 -117.4951 -129.1390 -14.9169 1.3345 -2.6294

Report data Creative Commons License
This HTML file Creative Commons License