GENERAL INFO

Title: 000045893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 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: -1134.50542848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6374 -1.3928 0.6677 3.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9278 -109.4967 -109.9722 9.3051 1.6301 1.8411

JOB |

Energies

Energy Value Units
SCF Done: -1134.50538596 Eh
Zero-point correction 0.310706 Eh
Thermal correction to Energy 0.328589 Eh
Thermal correction to Enthalpy 0.329533 Eh
Thermal correction to Gibbs Free Energy 0.264521 Eh
Sum of electronic and zero-point Energies -1134.194680 Eh
Sum of electronic and thermal Energies -1134.176797 Eh
Sum of electronic and thermal Enthalpies -1134.175853 Eh
Sum of electronic and thermal Free Energies -1134.240865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7715 -1.2377 0.3621 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2892 -108.2812 -109.9185 10.0357 1.3578 1.4323

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