GENERAL INFO

Title: 000173301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 F 3 N 1 O 4
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: -1809.69286978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 3.1558 -2.8002 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3784 -141.6446 -149.8430 -1.0390 1.9063 -2.5021

JOB |

Energies

Energy Value Units
SCF Done: -1809.69286002 Eh
Zero-point correction 0.319506 Eh
Thermal correction to Energy 0.345962 Eh
Thermal correction to Enthalpy 0.346906 Eh
Thermal correction to Gibbs Free Energy 0.259447 Eh
Sum of electronic and zero-point Energies -1809.373354 Eh
Sum of electronic and thermal Energies -1809.346898 Eh
Sum of electronic and thermal Enthalpies -1809.345954 Eh
Sum of electronic and thermal Free Energies -1809.433413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9596 4.2731 1.5484 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4891 -143.7725 -151.0029 -10.5293 6.0233 2.3032

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