GENERAL INFO

Title: 000146095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1455.25621920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7569 -4.0345 -1.3760 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5954 -146.5814 -145.5519 6.5922 -18.8549 -1.7506

JOB |

Energies

Energy Value Units
SCF Done: -1455.25623900 Eh
Zero-point correction 0.361125 Eh
Thermal correction to Energy 0.384017 Eh
Thermal correction to Enthalpy 0.384962 Eh
Thermal correction to Gibbs Free Energy 0.305956 Eh
Sum of electronic and zero-point Energies -1454.895114 Eh
Sum of electronic and thermal Energies -1454.872222 Eh
Sum of electronic and thermal Enthalpies -1454.871277 Eh
Sum of electronic and thermal Free Energies -1454.950283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8878 3.7682 -1.7988 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8919 -146.6896 -144.0562 9.6300 16.9299 1.6321

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