GENERAL INFO

Title: 000059935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 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: -1227.84420902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8303 -3.1997 -2.7180 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6535 -119.8554 -116.1221 -2.3907 1.4137 0.7108

JOB |

Energies

Energy Value Units
SCF Done: -1227.84421725 Eh
Zero-point correction 0.332381 Eh
Thermal correction to Energy 0.352669 Eh
Thermal correction to Enthalpy 0.353613 Eh
Thermal correction to Gibbs Free Energy 0.282134 Eh
Sum of electronic and zero-point Energies -1227.511837 Eh
Sum of electronic and thermal Energies -1227.491548 Eh
Sum of electronic and thermal Enthalpies -1227.490604 Eh
Sum of electronic and thermal Free Energies -1227.562083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9924 -3.0506 2.7163 5.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8890 -119.9427 -115.7476 2.7821 -0.2978 -0.2360

Report data Creative Commons License
This HTML file Creative Commons License