GENERAL INFO

Title: 000178352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 F 6 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: -1575.79561517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 4.4858 -1.5332 4.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1687 -139.2005 -178.2590 18.1817 1.0134 -1.0245

JOB |

Energies

Energy Value Units
SCF Done: -1575.79562800 Eh
Zero-point correction 0.339058 Eh
Thermal correction to Energy 0.365519 Eh
Thermal correction to Enthalpy 0.366463 Eh
Thermal correction to Gibbs Free Energy 0.278347 Eh
Sum of electronic and zero-point Energies -1575.456570 Eh
Sum of electronic and thermal Energies -1575.430109 Eh
Sum of electronic and thermal Enthalpies -1575.429165 Eh
Sum of electronic and thermal Free Energies -1575.517281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 4.6077 -1.1027 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2838 -139.4248 -177.7464 17.8620 1.4946 2.2770

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