GENERAL INFO

Title: 000051591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32217
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: -1305.19384762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -1.3074 -1.4842 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7705 -136.4269 -136.6186 2.4960 -1.7188 -5.0458

JOB |

Energies

Energy Value Units
SCF Done: -1305.19366304 Eh
Zero-point correction 0.370491 Eh
Thermal correction to Energy 0.390166 Eh
Thermal correction to Enthalpy 0.391110 Eh
Thermal correction to Gibbs Free Energy 0.320704 Eh
Sum of electronic and zero-point Energies -1304.823172 Eh
Sum of electronic and thermal Energies -1304.803498 Eh
Sum of electronic and thermal Enthalpies -1304.802553 Eh
Sum of electronic and thermal Free Energies -1304.872959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0153 1.5900 1.5784 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4882 -136.6093 -136.7448 -2.6968 1.2943 -5.3441

Report data Creative Commons License
This HTML file Creative Commons License