GENERAL INFO

Title: 000045353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1210.62564071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4543 1.9276 -1.2989 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0896 -125.0417 -120.9562 -17.0434 5.1504 8.4828

JOB |

Energies

Energy Value Units
SCF Done: -1210.62556562 Eh
Zero-point correction 0.322890 Eh
Thermal correction to Energy 0.342034 Eh
Thermal correction to Enthalpy 0.342978 Eh
Thermal correction to Gibbs Free Energy 0.271268 Eh
Sum of electronic and zero-point Energies -1210.302676 Eh
Sum of electronic and thermal Energies -1210.283532 Eh
Sum of electronic and thermal Enthalpies -1210.282587 Eh
Sum of electronic and thermal Free Energies -1210.354297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3353 -2.0583 1.1232 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2800 -124.5459 -119.1551 16.7041 -3.1938 7.1539

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