GENERAL INFO

Title: 000042333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 3 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: -1435.58627566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -0.0835 -0.5847 0.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8876 -147.3312 -146.0924 9.3654 -3.3701 2.3193

JOB |

Energies

Energy Value Units
SCF Done: -1435.58615512 Eh
Zero-point correction 0.389229 Eh
Thermal correction to Energy 0.411692 Eh
Thermal correction to Enthalpy 0.412636 Eh
Thermal correction to Gibbs Free Energy 0.334708 Eh
Sum of electronic and zero-point Energies -1435.196926 Eh
Sum of electronic and thermal Energies -1435.174463 Eh
Sum of electronic and thermal Enthalpies -1435.173519 Eh
Sum of electronic and thermal Free Energies -1435.251447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 0.0417 -0.5893 0.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5153 -146.0051 -145.8196 10.0329 3.0641 -1.9973

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