GENERAL INFO

Title: 000217011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17F3N2O3
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: -1329.28978131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7703 -3.6661 -2.7928 4.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7824 -148.0951 -148.2465 6.7413 2.3617 5.6050

JOB |

Energies

Energy Value Units
SCF Done: -1329.28981615 Eh
Zero-point correction 0.321405 Eh
Thermal correction to Energy 0.345084 Eh
Thermal correction to Enthalpy 0.346028 Eh
Thermal correction to Gibbs Free Energy 0.265543 Eh
Sum of electronic and zero-point Energies -1328.968411 Eh
Sum of electronic and thermal Energies -1328.944732 Eh
Sum of electronic and thermal Enthalpies -1328.943788 Eh
Sum of electronic and thermal Free Energies -1329.024273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3130 -3.9971 -2.4004 4.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3870 -148.5945 -149.7441 10.4530 1.4140 5.5648

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