GENERAL INFO

Title: 000135055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 1 I 1 N 3 O 2
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: -1315.74119822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1349 -0.1958 -1.3656 4.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3093 -222.5397 -187.6455 9.8619 3.3587 4.8462

JOB |

Energies

Energy Value Units
SCF Done: -1315.74108323 Eh
Zero-point correction 0.438254 Eh
Thermal correction to Energy 0.465977 Eh
Thermal correction to Enthalpy 0.466921 Eh
Thermal correction to Gibbs Free Energy 0.373830 Eh
Sum of electronic and zero-point Energies -1315.302829 Eh
Sum of electronic and thermal Energies -1315.275106 Eh
Sum of electronic and thermal Enthalpies -1315.274162 Eh
Sum of electronic and thermal Free Energies -1315.367253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5855 -3.8755 1.2125 4.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9705 -173.9281 -186.9219 -13.1520 1.7625 6.0229

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