GENERAL INFO

Title: 000208685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1211.87580820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4658 -1.9178 0.0775 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5602 -131.5063 -122.1927 19.4182 -12.6299 3.3257

JOB |

Energies

Energy Value Units
SCF Done: -1211.87568401 Eh
Zero-point correction 0.347166 Eh
Thermal correction to Energy 0.365628 Eh
Thermal correction to Enthalpy 0.366572 Eh
Thermal correction to Gibbs Free Energy 0.297321 Eh
Sum of electronic and zero-point Energies -1211.528518 Eh
Sum of electronic and thermal Energies -1211.510056 Eh
Sum of electronic and thermal Enthalpies -1211.509112 Eh
Sum of electronic and thermal Free Energies -1211.578363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4107 1.7423 -0.9563 3.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6935 -129.1837 -122.2157 25.2380 0.0360 4.2356

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