GENERAL INFO

Title: 000039128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1292.70445654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1135 -2.3879 -1.0463 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0504 -136.5383 -138.4930 1.3914 2.6912 -1.0900

JOB |

Energies

Energy Value Units
SCF Done: -1292.70436449 Eh
Zero-point correction 0.442398 Eh
Thermal correction to Energy 0.467757 Eh
Thermal correction to Enthalpy 0.468701 Eh
Thermal correction to Gibbs Free Energy 0.381055 Eh
Sum of electronic and zero-point Energies -1292.261967 Eh
Sum of electronic and thermal Energies -1292.236607 Eh
Sum of electronic and thermal Enthalpies -1292.235663 Eh
Sum of electronic and thermal Free Energies -1292.323309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1302 2.2693 1.2413 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8045 -135.6410 -138.8037 -1.4260 -3.3013 -0.8267

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