GENERAL INFO

Title: 000268649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO
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: -1133.32321683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 3.7800 -0.0682 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5186 -108.3669 -110.8435 10.6030 2.9635 -0.2840

JOB |

Energies

Energy Value Units
SCF Done: -1133.32315393 Eh
Zero-point correction 0.289957 Eh
Thermal correction to Energy 0.306281 Eh
Thermal correction to Enthalpy 0.307225 Eh
Thermal correction to Gibbs Free Energy 0.243515 Eh
Sum of electronic and zero-point Energies -1133.033197 Eh
Sum of electronic and thermal Energies -1133.016873 Eh
Sum of electronic and thermal Enthalpies -1133.015929 Eh
Sum of electronic and thermal Free Energies -1133.079639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9335 3.7112 0.0566 4.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2887 -107.0739 -110.9285 -9.5224 2.9346 0.3638

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