GENERAL INFO

Title: 000034125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21498
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: -1435.54464387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -0.3884 -2.4816 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0424 -133.0917 -144.1101 -12.3915 0.7905 -0.3100

JOB |

Energies

Energy Value Units
SCF Done: -1435.54459622 Eh
Zero-point correction 0.386250 Eh
Thermal correction to Energy 0.409386 Eh
Thermal correction to Enthalpy 0.410330 Eh
Thermal correction to Gibbs Free Energy 0.329962 Eh
Sum of electronic and zero-point Energies -1435.158347 Eh
Sum of electronic and thermal Energies -1435.135210 Eh
Sum of electronic and thermal Enthalpies -1435.134266 Eh
Sum of electronic and thermal Free Energies -1435.214635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8605 -0.6803 2.4429 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3498 -132.7144 -144.5724 12.0626 1.8072 1.5075

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