GENERAL INFO

Title: 000207074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1330.76064083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -2.7302 2.6793 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0741 -150.9094 -135.0065 0.9255 9.4541 3.7500

JOB |

Energies

Energy Value Units
SCF Done: -1330.76051853 Eh
Zero-point correction 0.450718 Eh
Thermal correction to Energy 0.474167 Eh
Thermal correction to Enthalpy 0.475111 Eh
Thermal correction to Gibbs Free Energy 0.395377 Eh
Sum of electronic and zero-point Energies -1330.309800 Eh
Sum of electronic and thermal Energies -1330.286352 Eh
Sum of electronic and thermal Enthalpies -1330.285408 Eh
Sum of electronic and thermal Free Energies -1330.365141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 -3.1481 -2.2424 4.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5816 -150.8538 -133.3821 1.1154 9.6120 -0.2974

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