GENERAL INFO

Title: 000135448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 2 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: -1749.67750864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 0.1914 -3.7239 3.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5849 -147.3488 -151.1021 -4.4891 2.0234 -3.9318

JOB |

Energies

Energy Value Units
SCF Done: -1749.67740561 Eh
Zero-point correction 0.386935 Eh
Thermal correction to Energy 0.412530 Eh
Thermal correction to Enthalpy 0.413474 Eh
Thermal correction to Gibbs Free Energy 0.324371 Eh
Sum of electronic and zero-point Energies -1749.290471 Eh
Sum of electronic and thermal Energies -1749.264875 Eh
Sum of electronic and thermal Enthalpies -1749.263931 Eh
Sum of electronic and thermal Free Energies -1749.353035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5715 1.0386 -3.5504 3.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8316 -150.5432 -147.9143 -3.2977 -5.0997 3.0971

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