GENERAL INFO

Title: 000036379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1188.58658576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9412 -2.3974 -0.5752 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7626 -109.1573 -113.8564 2.2823 -5.0865 -1.0474

JOB |

Energies

Energy Value Units
SCF Done: -1188.58654454 Eh
Zero-point correction 0.306278 Eh
Thermal correction to Energy 0.324265 Eh
Thermal correction to Enthalpy 0.325209 Eh
Thermal correction to Gibbs Free Energy 0.259008 Eh
Sum of electronic and zero-point Energies -1188.280267 Eh
Sum of electronic and thermal Energies -1188.262280 Eh
Sum of electronic and thermal Enthalpies -1188.261336 Eh
Sum of electronic and thermal Free Energies -1188.327537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -2.5288 -0.5542 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3360 -109.7405 -110.0470 1.0285 -6.9093 -1.8676

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