GENERAL INFO

Title: 000086204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 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: -1936.67759449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4373 0.5286 0.3481 1.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8445 -144.9711 -152.5141 19.5727 2.2350 1.2987

JOB |

Energies

Energy Value Units
SCF Done: -1936.67758440 Eh
Zero-point correction 0.323684 Eh
Thermal correction to Energy 0.348035 Eh
Thermal correction to Enthalpy 0.348980 Eh
Thermal correction to Gibbs Free Energy 0.265133 Eh
Sum of electronic and zero-point Energies -1936.353900 Eh
Sum of electronic and thermal Energies -1936.329549 Eh
Sum of electronic and thermal Enthalpies -1936.328605 Eh
Sum of electronic and thermal Free Energies -1936.412452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 0.6512 -0.2937 1.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8947 -142.6142 -152.7692 -18.5148 -0.6884 -0.4445

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