GENERAL INFO

Title: 000122197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 F 1 I 1 N 1 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: -1014.88298561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 1.6841 0.5773 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4871 -144.2049 -148.9984 -4.3351 -7.9970 6.4258

JOB |

Energies

Energy Value Units
SCF Done: -1014.88282269 Eh
Zero-point correction 0.376211 Eh
Thermal correction to Energy 0.399134 Eh
Thermal correction to Enthalpy 0.400078 Eh
Thermal correction to Gibbs Free Energy 0.319692 Eh
Sum of electronic and zero-point Energies -1014.506612 Eh
Sum of electronic and thermal Energies -1014.483689 Eh
Sum of electronic and thermal Enthalpies -1014.482745 Eh
Sum of electronic and thermal Free Energies -1014.563131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2791 -1.5769 0.6037 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7115 -145.2005 -149.1547 -8.2107 10.7869 -5.9882

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