GENERAL INFO

Title: 000028294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 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: -1381.53534492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9477 0.0909 0.2638 1.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5937 -137.1338 -139.0640 -7.8231 5.8647 -3.0246

JOB |

Energies

Energy Value Units
SCF Done: -1381.53511143 Eh
Zero-point correction 0.394458 Eh
Thermal correction to Energy 0.417303 Eh
Thermal correction to Enthalpy 0.418248 Eh
Thermal correction to Gibbs Free Energy 0.339455 Eh
Sum of electronic and zero-point Energies -1381.140653 Eh
Sum of electronic and thermal Energies -1381.117808 Eh
Sum of electronic and thermal Enthalpies -1381.116864 Eh
Sum of electronic and thermal Free Energies -1381.195656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7986 0.2762 0.7435 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3213 -139.1282 -141.2066 -5.5683 1.7114 -0.2727

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