GENERAL INFO

Title: 000128276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 3 N 2 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: -1485.08325491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8049 -3.4943 -3.4214 4.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3289 -153.5439 -165.4405 3.6474 -3.3566 4.0968

JOB |

Energies

Energy Value Units
SCF Done: -1485.08318481 Eh
Zero-point correction 0.409768 Eh
Thermal correction to Energy 0.438949 Eh
Thermal correction to Enthalpy 0.439893 Eh
Thermal correction to Gibbs Free Energy 0.349634 Eh
Sum of electronic and zero-point Energies -1484.673417 Eh
Sum of electronic and thermal Energies -1484.644236 Eh
Sum of electronic and thermal Enthalpies -1484.643291 Eh
Sum of electronic and thermal Free Energies -1484.733551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9245 3.9091 2.9034 4.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6576 -152.2528 -166.2234 -3.3573 2.9410 2.1697

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