GENERAL INFO

Title: 000056879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 1 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: -1286.70901615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2027 1.3288 0.0398 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2126 -157.2294 -167.5488 8.9369 5.8129 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -1286.70889473 Eh
Zero-point correction 0.427904 Eh
Thermal correction to Energy 0.454489 Eh
Thermal correction to Enthalpy 0.455433 Eh
Thermal correction to Gibbs Free Energy 0.365013 Eh
Sum of electronic and zero-point Energies -1286.280990 Eh
Sum of electronic and thermal Energies -1286.254406 Eh
Sum of electronic and thermal Enthalpies -1286.253461 Eh
Sum of electronic and thermal Free Energies -1286.343881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8349 -1.7147 0.5531 2.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1309 -160.8990 -161.3993 3.4499 -6.2113 -10.2434

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