GENERAL INFO

Title: 000030304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1366.63907692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 1.9046 1.4287 3.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2400 -142.6705 -142.2847 12.9919 2.8469 -2.0626

JOB |

Energies

Energy Value Units
SCF Done: -1366.63908673 Eh
Zero-point correction 0.423189 Eh
Thermal correction to Energy 0.448876 Eh
Thermal correction to Enthalpy 0.449820 Eh
Thermal correction to Gibbs Free Energy 0.363293 Eh
Sum of electronic and zero-point Energies -1366.215898 Eh
Sum of electronic and thermal Energies -1366.190211 Eh
Sum of electronic and thermal Enthalpies -1366.189267 Eh
Sum of electronic and thermal Free Energies -1366.275794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 -1.9066 0.9397 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5028 -146.6082 -141.8262 12.3154 0.5028 2.7157

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