GENERAL INFO

Title: 000210137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 1 O 1
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: -1085.64816789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 1.3932 -2.0827 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4221 -129.0262 -120.9847 17.8369 4.8033 -8.9133

JOB |

Energies

Energy Value Units
SCF Done: -1085.64826114 Eh
Zero-point correction 0.291404 Eh
Thermal correction to Energy 0.310755 Eh
Thermal correction to Enthalpy 0.311699 Eh
Thermal correction to Gibbs Free Energy 0.241051 Eh
Sum of electronic and zero-point Energies -1085.356858 Eh
Sum of electronic and thermal Energies -1085.337507 Eh
Sum of electronic and thermal Enthalpies -1085.336562 Eh
Sum of electronic and thermal Free Energies -1085.407210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4849 1.1936 -2.0613 4.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8349 -119.1044 -123.4930 13.2365 9.3984 -6.1403

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