GENERAL INFO

Title: 000014375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 F 1 N 1 O 2
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: -1269.59829774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3810 2.6952 -3.6154 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8913 -118.5088 -121.4207 9.4929 -4.1146 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -1269.59828710 Eh
Zero-point correction 0.279792 Eh
Thermal correction to Energy 0.298774 Eh
Thermal correction to Enthalpy 0.299718 Eh
Thermal correction to Gibbs Free Energy 0.227194 Eh
Sum of electronic and zero-point Energies -1269.318495 Eh
Sum of electronic and thermal Energies -1269.299513 Eh
Sum of electronic and thermal Enthalpies -1269.298569 Eh
Sum of electronic and thermal Free Energies -1269.371093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 -2.8178 -3.5945 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4537 -115.6595 -121.2739 10.0023 3.5819 1.4390

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