GENERAL INFO

Title: 000036092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 O 2
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: -1381.53511050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4777 1.2027 1.6533 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5116 -135.4166 -144.7288 0.8460 -3.6980 0.7585

JOB |

Energies

Energy Value Units
SCF Done: -1381.53500542 Eh
Zero-point correction 0.393578 Eh
Thermal correction to Energy 0.415988 Eh
Thermal correction to Enthalpy 0.416932 Eh
Thermal correction to Gibbs Free Energy 0.339593 Eh
Sum of electronic and zero-point Energies -1381.141428 Eh
Sum of electronic and thermal Energies -1381.119018 Eh
Sum of electronic and thermal Enthalpies -1381.118073 Eh
Sum of electronic and thermal Free Energies -1381.195412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 -0.7964 -1.8813 2.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9172 -135.8639 -144.5783 -2.5680 3.6866 2.4526

Report data Creative Commons License
This HTML file Creative Commons License