GENERAL INFO

Title: 000093886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 3 N 2 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: -1142.13393213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2853 -2.1480 0.4584 9.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9390 -132.6981 -137.6592 -7.9732 1.6277 -0.8407

JOB |

Energies

Energy Value Units
SCF Done: -1142.13391515 Eh
Zero-point correction 0.328832 Eh
Thermal correction to Energy 0.350997 Eh
Thermal correction to Enthalpy 0.351941 Eh
Thermal correction to Gibbs Free Energy 0.278758 Eh
Sum of electronic and zero-point Energies -1141.805083 Eh
Sum of electronic and thermal Energies -1141.782918 Eh
Sum of electronic and thermal Enthalpies -1141.781974 Eh
Sum of electronic and thermal Free Energies -1141.855158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3205 1.9954 -0.4352 9.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5473 -132.7742 -137.6528 8.4538 -1.7656 -0.8724

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