GENERAL INFO

Title: 000180177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 5 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: -1547.36459200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8124 1.1546 -2.6708 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3120 -162.1115 -159.8672 -4.2404 10.6566 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1547.36457390 Eh
Zero-point correction 0.291226 Eh
Thermal correction to Energy 0.317536 Eh
Thermal correction to Enthalpy 0.318480 Eh
Thermal correction to Gibbs Free Energy 0.231294 Eh
Sum of electronic and zero-point Energies -1547.073348 Eh
Sum of electronic and thermal Energies -1547.047038 Eh
Sum of electronic and thermal Enthalpies -1547.046094 Eh
Sum of electronic and thermal Free Energies -1547.133280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8988 0.1169 -1.0778 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4447 -155.0260 -153.8032 -2.9430 -5.3979 7.7029

Report data Creative Commons License
This HTML file Creative Commons License