GENERAL INFO

Title: 000207598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1324.42051186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2208 -1.3922 1.0926 13.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1160 -107.8478 -113.9547 -18.4170 9.6808 -2.6744

JOB |

Energies

Energy Value Units
SCF Done: -1324.42044274 Eh
Zero-point correction 0.357932 Eh
Thermal correction to Energy 0.380225 Eh
Thermal correction to Enthalpy 0.381169 Eh
Thermal correction to Gibbs Free Energy 0.306433 Eh
Sum of electronic and zero-point Energies -1324.062511 Eh
Sum of electronic and thermal Energies -1324.040218 Eh
Sum of electronic and thermal Enthalpies -1324.039274 Eh
Sum of electronic and thermal Free Energies -1324.114010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1713 10.1441 -0.9804 11.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7618 -93.2513 -114.7100 -22.4181 1.5256 -2.3160

Report data Creative Commons License
This HTML file Creative Commons License