GENERAL INFO

Title: 000013302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 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: -1007.12664995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0495 -1.6566 -2.3191 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4630 -106.4282 -110.6729 17.3197 6.8109 1.8736

JOB |

Energies

Energy Value Units
SCF Done: -1007.12656752 Eh
Zero-point correction 0.233798 Eh
Thermal correction to Energy 0.251646 Eh
Thermal correction to Enthalpy 0.252590 Eh
Thermal correction to Gibbs Free Energy 0.184157 Eh
Sum of electronic and zero-point Energies -1006.892770 Eh
Sum of electronic and thermal Energies -1006.874922 Eh
Sum of electronic and thermal Enthalpies -1006.873977 Eh
Sum of electronic and thermal Free Energies -1006.942411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9995 1.3912 2.5081 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9780 -109.5895 -108.5733 -18.2938 -6.6741 2.8368

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