GENERAL INFO

Title: 000091701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 N 1 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: -1232.54066374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0309 -0.3847 1.7535 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7737 -130.1322 -122.6002 -27.1983 2.1437 0.8717

JOB |

Energies

Energy Value Units
SCF Done: -1232.54064142 Eh
Zero-point correction 0.244767 Eh
Thermal correction to Energy 0.264149 Eh
Thermal correction to Enthalpy 0.265094 Eh
Thermal correction to Gibbs Free Energy 0.194579 Eh
Sum of electronic and zero-point Energies -1232.295874 Eh
Sum of electronic and thermal Energies -1232.276492 Eh
Sum of electronic and thermal Enthalpies -1232.275548 Eh
Sum of electronic and thermal Free Energies -1232.346062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9943 -0.3856 1.8145 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6228 -130.0225 -123.7571 -24.6646 -12.0769 -3.3625

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