GENERAL INFO

Title: 000241212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClNO3
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: -1400.21057645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8163 2.1916 3.8870 5.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0482 -135.1137 -142.1835 -4.3414 -0.3045 2.9004

JOB |

Energies

Energy Value Units
SCF Done: -1400.21055026 Eh
Zero-point correction 0.358688 Eh
Thermal correction to Energy 0.381133 Eh
Thermal correction to Enthalpy 0.382077 Eh
Thermal correction to Gibbs Free Energy 0.305015 Eh
Sum of electronic and zero-point Energies -1399.851862 Eh
Sum of electronic and thermal Energies -1399.829417 Eh
Sum of electronic and thermal Enthalpies -1399.828473 Eh
Sum of electronic and thermal Free Energies -1399.905535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2533 -3.1668 -3.7230 5.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0517 -132.3415 -142.5654 4.2386 -0.2123 2.7229

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