GENERAL INFO

Title: 000051598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1305.19335680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6131 1.2942 3.3720 5.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8535 -136.1370 -130.5798 -4.9872 -11.8007 -1.9775

JOB |

Energies

Energy Value Units
SCF Done: -1305.19329298 Eh
Zero-point correction 0.370532 Eh
Thermal correction to Energy 0.390227 Eh
Thermal correction to Enthalpy 0.391171 Eh
Thermal correction to Gibbs Free Energy 0.320226 Eh
Sum of electronic and zero-point Energies -1304.822761 Eh
Sum of electronic and thermal Energies -1304.803066 Eh
Sum of electronic and thermal Enthalpies -1304.802122 Eh
Sum of electronic and thermal Free Energies -1304.873067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6601 -1.2982 3.3055 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4669 -136.4013 -129.8518 -4.6931 10.9310 2.5325

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