GENERAL INFO

Title: 000241215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26ClNO
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: -1290.32137268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0554 4.1367 -1.3537 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5492 -142.1745 -135.3629 -5.5761 -2.9601 1.6114

JOB |

Energies

Energy Value Units
SCF Done: -1290.32141503 Eh
Zero-point correction 0.402279 Eh
Thermal correction to Energy 0.423325 Eh
Thermal correction to Enthalpy 0.424269 Eh
Thermal correction to Gibbs Free Energy 0.351928 Eh
Sum of electronic and zero-point Energies -1289.919136 Eh
Sum of electronic and thermal Energies -1289.898091 Eh
Sum of electronic and thermal Enthalpies -1289.897146 Eh
Sum of electronic and thermal Free Energies -1289.969487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 -4.0716 1.3466 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5510 -140.6491 -135.4452 5.6723 2.8884 1.5658

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