GENERAL INFO

Title: 000016170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1401.10392540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1944 -0.0303 -0.1926 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2671 -142.1287 -136.2257 3.7274 -2.8829 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -1401.10383979 Eh
Zero-point correction 0.365328 Eh
Thermal correction to Energy 0.387928 Eh
Thermal correction to Enthalpy 0.388872 Eh
Thermal correction to Gibbs Free Energy 0.311364 Eh
Sum of electronic and zero-point Energies -1400.738511 Eh
Sum of electronic and thermal Energies -1400.715912 Eh
Sum of electronic and thermal Enthalpies -1400.714968 Eh
Sum of electronic and thermal Free Energies -1400.792476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1934 -0.0604 0.2114 3.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4438 -141.8487 -136.3986 -4.1900 1.6113 -1.2252

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