GENERAL INFO

Title: 000293383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F3NO4
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: -1350.29009736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 6.7888 0.4712 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5959 -153.7479 -145.8803 6.2508 17.3260 13.7689

JOB |

Energies

Energy Value Units
SCF Done: -1350.29007157 Eh
Zero-point correction 0.330357 Eh
Thermal correction to Energy 0.355555 Eh
Thermal correction to Enthalpy 0.356499 Eh
Thermal correction to Gibbs Free Energy 0.269710 Eh
Sum of electronic and zero-point Energies -1349.959714 Eh
Sum of electronic and thermal Energies -1349.934517 Eh
Sum of electronic and thermal Enthalpies -1349.933573 Eh
Sum of electronic and thermal Free Energies -1350.020361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8433 -6.2523 0.0822 6.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0612 -154.5274 -148.1884 -4.4885 -20.1459 8.8417

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