GENERAL INFO

Title: 000047202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1268.28398945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5074 -1.0968 1.5228 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7921 -126.1670 -127.4584 -8.5944 2.8133 2.5179

JOB |

Energies

Energy Value Units
SCF Done: -1268.28397283 Eh
Zero-point correction 0.379837 Eh
Thermal correction to Energy 0.403449 Eh
Thermal correction to Enthalpy 0.404394 Eh
Thermal correction to Gibbs Free Energy 0.321413 Eh
Sum of electronic and zero-point Energies -1267.904135 Eh
Sum of electronic and thermal Energies -1267.880523 Eh
Sum of electronic and thermal Enthalpies -1267.879579 Eh
Sum of electronic and thermal Free Energies -1267.962559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9821 4.9936 0.1740 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0765 -121.8427 -125.1123 0.5692 -2.5040 2.8900

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