GENERAL INFO

Title: 000128389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66154
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: -1315.73060867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1848 1.4716 -1.1435 6.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1746 -204.7833 -191.4950 1.7181 6.9954 3.8703

JOB |

Energies

Energy Value Units
SCF Done: -1315.73057871 Eh
Zero-point correction 0.438424 Eh
Thermal correction to Energy 0.465954 Eh
Thermal correction to Enthalpy 0.466899 Eh
Thermal correction to Gibbs Free Energy 0.376618 Eh
Sum of electronic and zero-point Energies -1315.292155 Eh
Sum of electronic and thermal Energies -1315.264624 Eh
Sum of electronic and thermal Enthalpies -1315.263680 Eh
Sum of electronic and thermal Free Energies -1315.353960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2688 0.9481 -1.2408 6.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4428 -204.5923 -191.8062 1.6076 5.5530 3.6576

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