GENERAL INFO

Title: 000241026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO
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: -1095.29176421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4138 3.7378 0.4967 4.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4209 -109.1084 -98.6285 -5.0344 -2.4710 1.8617

JOB |

Energies

Energy Value Units
SCF Done: -1095.29170612 Eh
Zero-point correction 0.281022 Eh
Thermal correction to Energy 0.298441 Eh
Thermal correction to Enthalpy 0.299385 Eh
Thermal correction to Gibbs Free Energy 0.235457 Eh
Sum of electronic and zero-point Energies -1095.010684 Eh
Sum of electronic and thermal Energies -1094.993266 Eh
Sum of electronic and thermal Enthalpies -1094.992321 Eh
Sum of electronic and thermal Free Energies -1095.056249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4174 3.7033 0.6964 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3637 -107.1864 -100.9314 6.1796 -0.4335 -5.0228

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