GENERAL INFO

Title: 000047445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 F 3 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: -1670.88994091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1674 6.8966 -1.0651 8.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4308 -148.6023 -141.8015 -27.9022 -1.7820 -0.6107

JOB |

Energies

Energy Value Units
SCF Done: -1670.88993012 Eh
Zero-point correction 0.227147 Eh
Thermal correction to Energy 0.248759 Eh
Thermal correction to Enthalpy 0.249703 Eh
Thermal correction to Gibbs Free Energy 0.171367 Eh
Sum of electronic and zero-point Energies -1670.662784 Eh
Sum of electronic and thermal Energies -1670.641171 Eh
Sum of electronic and thermal Enthalpies -1670.640227 Eh
Sum of electronic and thermal Free Energies -1670.718564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0099 6.0468 -3.6637 8.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7394 -145.1464 -143.8405 -25.5374 9.5652 2.9720

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