GENERAL INFO

Title: 000045337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1248.65713220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3199 -0.9353 2.4267 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6709 -123.7154 -122.7375 1.9590 1.4435 10.2884

JOB |

Energies

Energy Value Units
SCF Done: -1248.65715604 Eh
Zero-point correction 0.326842 Eh
Thermal correction to Energy 0.346950 Eh
Thermal correction to Enthalpy 0.347894 Eh
Thermal correction to Gibbs Free Energy 0.273214 Eh
Sum of electronic and zero-point Energies -1248.330314 Eh
Sum of electronic and thermal Energies -1248.310206 Eh
Sum of electronic and thermal Enthalpies -1248.309262 Eh
Sum of electronic and thermal Free Energies -1248.383942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6659 0.6882 2.2926 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6261 -125.9044 -119.8649 -0.9877 -4.8105 -8.1443

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