GENERAL INFO

Title: 000143633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Cl 1 N 1 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: -1135.92589122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7478 -1.3913 1.6517 4.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1436 -109.7147 -107.6628 6.8375 -9.1767 -1.1272

JOB |

Energies

Energy Value Units
SCF Done: -1135.92591105 Eh
Zero-point correction 0.344360 Eh
Thermal correction to Energy 0.365365 Eh
Thermal correction to Enthalpy 0.366310 Eh
Thermal correction to Gibbs Free Energy 0.290979 Eh
Sum of electronic and zero-point Energies -1135.581551 Eh
Sum of electronic and thermal Energies -1135.560546 Eh
Sum of electronic and thermal Enthalpies -1135.559601 Eh
Sum of electronic and thermal Free Energies -1135.634932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7626 -0.7669 1.9912 4.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7404 -110.3876 -106.7294 3.3186 -9.9482 0.0243

Report data Creative Commons License
This HTML file Creative Commons License