GENERAL INFO

Title: 000178822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 3
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: -1324.05578537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3687 -4.1745 4.8551 6.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8440 -138.6176 -125.3348 3.6806 -0.4531 0.8597

JOB |

Energies

Energy Value Units
SCF Done: -1324.05580567 Eh
Zero-point correction 0.344420 Eh
Thermal correction to Energy 0.367173 Eh
Thermal correction to Enthalpy 0.368117 Eh
Thermal correction to Gibbs Free Energy 0.291372 Eh
Sum of electronic and zero-point Energies -1323.711385 Eh
Sum of electronic and thermal Energies -1323.688633 Eh
Sum of electronic and thermal Enthalpies -1323.687688 Eh
Sum of electronic and thermal Free Energies -1323.764434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4429 -4.5766 4.2558 6.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8257 -137.6992 -124.8629 1.1390 -0.3768 -1.7854

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