GENERAL INFO

Title: 000178899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 3 N 2 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: -1400.81951629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 0.3452 1.9676 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7850 -126.9113 -150.9378 0.4709 7.7605 -8.9583

JOB |

Energies

Energy Value Units
SCF Done: -1400.81952390 Eh
Zero-point correction 0.257519 Eh
Thermal correction to Energy 0.280759 Eh
Thermal correction to Enthalpy 0.281703 Eh
Thermal correction to Gibbs Free Energy 0.201013 Eh
Sum of electronic and zero-point Energies -1400.562005 Eh
Sum of electronic and thermal Energies -1400.538765 Eh
Sum of electronic and thermal Enthalpies -1400.537821 Eh
Sum of electronic and thermal Free Energies -1400.618511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9169 0.3185 1.9239 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4462 -126.1219 -152.0557 -2.2580 8.8971 -7.2295

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