GENERAL INFO

Title: 000200394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1341.99621554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 0.9879 0.1441 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7677 -132.7035 -137.3908 -6.0900 2.7920 4.9064

JOB |

Energies

Energy Value Units
SCF Done: -1341.99614818 Eh
Zero-point correction 0.352370 Eh
Thermal correction to Energy 0.371867 Eh
Thermal correction to Enthalpy 0.372811 Eh
Thermal correction to Gibbs Free Energy 0.300220 Eh
Sum of electronic and zero-point Energies -1341.643778 Eh
Sum of electronic and thermal Energies -1341.624281 Eh
Sum of electronic and thermal Enthalpies -1341.623337 Eh
Sum of electronic and thermal Free Energies -1341.695928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5205 0.9368 0.0853 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6519 -130.3323 -139.3250 3.0379 4.3262 -3.2608

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