GENERAL INFO

Title: 000038105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 5 N 1 O 1
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: -1205.40314475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4314 1.7323 0.9638 4.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0348 -126.6930 -134.3645 -2.2032 8.3859 -2.9757

JOB |

Energies

Energy Value Units
SCF Done: -1205.40308767 Eh
Zero-point correction 0.218979 Eh
Thermal correction to Energy 0.238778 Eh
Thermal correction to Enthalpy 0.239723 Eh
Thermal correction to Gibbs Free Energy 0.167254 Eh
Sum of electronic and zero-point Energies -1205.184109 Eh
Sum of electronic and thermal Energies -1205.164309 Eh
Sum of electronic and thermal Enthalpies -1205.163365 Eh
Sum of electronic and thermal Free Energies -1205.235834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4257 -1.3983 1.4250 4.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6179 -133.4725 -124.9368 -6.2709 -6.6764 -1.1424

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