GENERAL INFO

Title: 000040363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1343.41546166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 -2.2880 1.0538 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4875 -136.1066 -128.9131 9.9454 6.1125 -3.0612

JOB |

Energies

Energy Value Units
SCF Done: -1343.41543708 Eh
Zero-point correction 0.384956 Eh
Thermal correction to Energy 0.408344 Eh
Thermal correction to Enthalpy 0.409288 Eh
Thermal correction to Gibbs Free Energy 0.328508 Eh
Sum of electronic and zero-point Energies -1343.030481 Eh
Sum of electronic and thermal Energies -1343.007093 Eh
Sum of electronic and thermal Enthalpies -1343.006149 Eh
Sum of electronic and thermal Free Energies -1343.086929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0215 -2.2075 -0.9049 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7984 -133.9949 -129.5435 -8.7395 7.0973 3.2449

Report data Creative Commons License
This HTML file Creative Commons License