GENERAL INFO

Title: 000071460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 1 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: -1088.18256373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 0.0203 2.0983 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3574 -115.3915 -118.8020 -12.6475 20.7721 1.5936

JOB |

Energies

Energy Value Units
SCF Done: -1088.18262621 Eh
Zero-point correction 0.253362 Eh
Thermal correction to Energy 0.274459 Eh
Thermal correction to Enthalpy 0.275403 Eh
Thermal correction to Gibbs Free Energy 0.198847 Eh
Sum of electronic and zero-point Energies -1087.929264 Eh
Sum of electronic and thermal Energies -1087.908168 Eh
Sum of electronic and thermal Enthalpies -1087.907223 Eh
Sum of electronic and thermal Free Energies -1087.983779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -0.5980 2.0574 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6189 -114.8160 -116.9567 -16.8419 15.3100 0.8566

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