GENERAL INFO

Title: 000239736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22ClNO2
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: -1248.92146898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3643 0.6153 1.0579 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4126 -123.8698 -119.4608 -10.8405 -6.1895 3.0655

JOB |

Energies

Energy Value Units
SCF Done: -1248.92145179 Eh
Zero-point correction 0.343325 Eh
Thermal correction to Energy 0.362972 Eh
Thermal correction to Enthalpy 0.363917 Eh
Thermal correction to Gibbs Free Energy 0.294768 Eh
Sum of electronic and zero-point Energies -1248.578127 Eh
Sum of electronic and thermal Energies -1248.558479 Eh
Sum of electronic and thermal Enthalpies -1248.557535 Eh
Sum of electronic and thermal Free Energies -1248.626684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -1.0980 -0.9368 3.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7627 -121.1827 -119.7235 9.1262 6.9531 3.4402

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