GENERAL INFO

Title: 000026246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1135.72041626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1276 -3.6130 -0.8697 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2424 -111.7535 -114.6046 10.8277 2.7642 0.7353

JOB |

Energies

Energy Value Units
SCF Done: -1135.72046659 Eh
Zero-point correction 0.331999 Eh
Thermal correction to Energy 0.351889 Eh
Thermal correction to Enthalpy 0.352833 Eh
Thermal correction to Gibbs Free Energy 0.281237 Eh
Sum of electronic and zero-point Energies -1135.388468 Eh
Sum of electronic and thermal Energies -1135.368578 Eh
Sum of electronic and thermal Enthalpies -1135.367634 Eh
Sum of electronic and thermal Free Energies -1135.439229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9765 -3.7589 -0.0025 3.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2449 -109.0769 -114.7832 12.5064 0.1664 -0.1382

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