GENERAL INFO

Title: 000118359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.58767363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8890 6.3464 0.8072 9.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3005 -100.7186 -125.8553 14.5856 -6.0312 5.2563

JOB |

Energies

Energy Value Units
SCF Done: -1321.58758799 Eh
Zero-point correction 0.370016 Eh
Thermal correction to Energy 0.390094 Eh
Thermal correction to Enthalpy 0.391038 Eh
Thermal correction to Gibbs Free Energy 0.319584 Eh
Sum of electronic and zero-point Energies -1321.217572 Eh
Sum of electronic and thermal Energies -1321.197494 Eh
Sum of electronic and thermal Enthalpies -1321.196550 Eh
Sum of electronic and thermal Free Energies -1321.268004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5623 -7.4404 -0.7522 9.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1813 -96.7265 -126.7602 -15.0134 6.2045 3.9514

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