GENERAL INFO

Title: 000210537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1189.77461770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 -0.4613 -0.4703 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1287 -107.1832 -119.8176 24.4247 7.5939 -0.0865

JOB |

Energies

Energy Value Units
SCF Done: -1189.77458490 Eh
Zero-point correction 0.329037 Eh
Thermal correction to Energy 0.347502 Eh
Thermal correction to Enthalpy 0.348446 Eh
Thermal correction to Gibbs Free Energy 0.279877 Eh
Sum of electronic and zero-point Energies -1189.445548 Eh
Sum of electronic and thermal Energies -1189.427083 Eh
Sum of electronic and thermal Enthalpies -1189.426139 Eh
Sum of electronic and thermal Free Energies -1189.494708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6736 0.4746 0.4374 0.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6516 -105.8511 -119.7001 -23.8158 -5.6326 -0.7265

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