GENERAL INFO

Title: 000045339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 1 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: -1174.94913205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2030 -2.0443 -1.9488 2.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6959 -113.4197 -128.6013 -6.5127 -13.1725 -8.4340

JOB |

Energies

Energy Value Units
SCF Done: -1174.94914056 Eh
Zero-point correction 0.359588 Eh
Thermal correction to Energy 0.380496 Eh
Thermal correction to Enthalpy 0.381440 Eh
Thermal correction to Gibbs Free Energy 0.304815 Eh
Sum of electronic and zero-point Energies -1174.589553 Eh
Sum of electronic and thermal Energies -1174.568645 Eh
Sum of electronic and thermal Enthalpies -1174.567701 Eh
Sum of electronic and thermal Free Energies -1174.644325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 1.6858 -2.2289 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5080 -114.7637 -115.8618 10.0175 -10.4917 5.4054

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