GENERAL INFO

Title: 000223629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29Cl2NO
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: -1752.07791396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9988 2.6541 -2.5555 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2161 -150.8447 -148.7399 -5.0391 0.3223 -2.1762

JOB |

Energies

Energy Value Units
SCF Done: -1752.07785533 Eh
Zero-point correction 0.433070 Eh
Thermal correction to Energy 0.459320 Eh
Thermal correction to Enthalpy 0.460264 Eh
Thermal correction to Gibbs Free Energy 0.371676 Eh
Sum of electronic and zero-point Energies -1751.644785 Eh
Sum of electronic and thermal Energies -1751.618536 Eh
Sum of electronic and thermal Enthalpies -1751.617591 Eh
Sum of electronic and thermal Free Energies -1751.706179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1736 2.9548 1.8474 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2551 -146.5145 -151.9315 0.0027 -4.2945 1.8138

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