GENERAL INFO

Title: 000157752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 3 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: -1346.40682836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 -2.8845 0.8585 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4274 -161.7426 -149.0066 3.9699 -12.2776 -5.0366

JOB |

Energies

Energy Value Units
SCF Done: -1346.40680345 Eh
Zero-point correction 0.332299 Eh
Thermal correction to Energy 0.354919 Eh
Thermal correction to Enthalpy 0.355863 Eh
Thermal correction to Gibbs Free Energy 0.279109 Eh
Sum of electronic and zero-point Energies -1346.074504 Eh
Sum of electronic and thermal Energies -1346.051885 Eh
Sum of electronic and thermal Enthalpies -1346.050941 Eh
Sum of electronic and thermal Free Energies -1346.127695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 -3.0219 -0.4800 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4610 -160.2442 -150.8407 -6.3366 -12.2596 5.9416

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