GENERAL INFO

Title: 000046755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1283.75994369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0838 2.1059 -0.8586 16.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3567 -105.1186 -112.3804 14.2029 -7.9479 -12.0070

JOB |

Energies

Energy Value Units
SCF Done: -1283.75998660 Eh
Zero-point correction 0.295061 Eh
Thermal correction to Energy 0.313900 Eh
Thermal correction to Enthalpy 0.314844 Eh
Thermal correction to Gibbs Free Energy 0.246421 Eh
Sum of electronic and zero-point Energies -1283.464926 Eh
Sum of electronic and thermal Energies -1283.446087 Eh
Sum of electronic and thermal Enthalpies -1283.445142 Eh
Sum of electronic and thermal Free Energies -1283.513566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4909 -1.2135 0.0157 17.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8674 -97.5559 -121.3645 -12.1313 0.0915 -0.0136

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