GENERAL INFO

Title: 000213791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClFN2
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: -1212.63351224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2194 3.4410 0.9478 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3474 -110.2776 -110.5151 0.0553 -1.8296 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -1212.63354561 Eh
Zero-point correction 0.292793 Eh
Thermal correction to Energy 0.311132 Eh
Thermal correction to Enthalpy 0.312076 Eh
Thermal correction to Gibbs Free Energy 0.243300 Eh
Sum of electronic and zero-point Energies -1212.340753 Eh
Sum of electronic and thermal Energies -1212.322414 Eh
Sum of electronic and thermal Enthalpies -1212.321470 Eh
Sum of electronic and thermal Free Energies -1212.390245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5585 3.0775 -0.5382 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3192 -109.5692 -110.8789 0.8683 -1.5112 0.0503

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