GENERAL INFO

Title: 000155552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 F 3 N 2 O 3
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: -1442.22713346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6712 5.1042 5.7633 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7698 -165.6101 -175.3194 -12.2518 -22.4913 0.7781

JOB |

Energies

Energy Value Units
SCF Done: -1442.22715664 Eh
Zero-point correction 0.316330 Eh
Thermal correction to Energy 0.341753 Eh
Thermal correction to Enthalpy 0.342697 Eh
Thermal correction to Gibbs Free Energy 0.255549 Eh
Sum of electronic and zero-point Energies -1441.910826 Eh
Sum of electronic and thermal Energies -1441.885404 Eh
Sum of electronic and thermal Enthalpies -1441.884460 Eh
Sum of electronic and thermal Free Energies -1441.971608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 -7.3679 -2.1616 7.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7267 -167.7350 -172.4422 21.0048 14.3711 -3.5816

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