GENERAL INFO

Title: 000190684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 F 1 N 2 O 3
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: -1512.99249995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4723 0.7441 2.3199 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3603 -118.1616 -146.1750 -0.8051 -7.0044 0.6161

JOB |

Energies

Energy Value Units
SCF Done: -1512.99250974 Eh
Zero-point correction 0.295480 Eh
Thermal correction to Energy 0.317074 Eh
Thermal correction to Enthalpy 0.318018 Eh
Thermal correction to Gibbs Free Energy 0.241540 Eh
Sum of electronic and zero-point Energies -1512.697030 Eh
Sum of electronic and thermal Energies -1512.675436 Eh
Sum of electronic and thermal Enthalpies -1512.674492 Eh
Sum of electronic and thermal Free Energies -1512.750970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 0.3895 -2.3987 2.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9604 -119.8354 -141.3490 -4.6046 -10.1602 -6.6171

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