GENERAL INFO

Title: 000178354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: -1574.56678901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7598 9.2636 0.2542 9.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5956 -165.0948 -176.6303 8.6687 -6.7202 -3.8807

JOB |

Energies

Energy Value Units
SCF Done: -1574.56678288 Eh
Zero-point correction 0.315533 Eh
Thermal correction to Energy 0.342374 Eh
Thermal correction to Enthalpy 0.343319 Eh
Thermal correction to Gibbs Free Energy 0.252133 Eh
Sum of electronic and zero-point Energies -1574.251250 Eh
Sum of electronic and thermal Energies -1574.224408 Eh
Sum of electronic and thermal Enthalpies -1574.223464 Eh
Sum of electronic and thermal Free Energies -1574.314649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8707 9.3872 -0.3098 9.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5423 -164.0887 -175.8609 -9.2677 -6.9051 3.6115

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