GENERAL INFO

Title: 000228798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15F3N4O2
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: -1286.23117842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1988 -1.8138 -5.9677 11.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1777 -130.6501 -166.6278 -15.8551 1.7111 -0.0846

JOB |

Energies

Energy Value Units
SCF Done: -1286.23107924 Eh
Zero-point correction 0.297453 Eh
Thermal correction to Energy 0.319305 Eh
Thermal correction to Enthalpy 0.320249 Eh
Thermal correction to Gibbs Free Energy 0.243550 Eh
Sum of electronic and zero-point Energies -1285.933627 Eh
Sum of electronic and thermal Energies -1285.911774 Eh
Sum of electronic and thermal Enthalpies -1285.910830 Eh
Sum of electronic and thermal Free Energies -1285.987530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9456 -0.0921 -4.9600 11.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9405 -143.5915 -136.5603 -20.5105 7.6646 -19.1880

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