GENERAL INFO

Title: 000200684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1326.20441257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1395 4.0389 -0.5426 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1278 -137.9737 -123.8547 1.7262 1.8145 -1.5404

JOB |

Energies

Energy Value Units
SCF Done: -1326.20426438 Eh
Zero-point correction 0.379556 Eh
Thermal correction to Energy 0.398733 Eh
Thermal correction to Enthalpy 0.399677 Eh
Thermal correction to Gibbs Free Energy 0.331676 Eh
Sum of electronic and zero-point Energies -1325.824708 Eh
Sum of electronic and thermal Energies -1325.805532 Eh
Sum of electronic and thermal Enthalpies -1325.804587 Eh
Sum of electronic and thermal Free Energies -1325.872588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 3.8066 -0.5864 4.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3367 -137.8231 -124.0716 5.2051 2.7000 -2.1284

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