GENERAL INFO

Title: 000045242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -821.018930347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7063 0.7632 0.8135 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7035 -120.7023 -123.2719 -8.6627 -8.0848 -1.0645

JOB |

Energies

Energy Value Units
SCF Done: -821.018939681 Eh
Zero-point correction 0.276195 Eh
Thermal correction to Energy 0.295131 Eh
Thermal correction to Enthalpy 0.296076 Eh
Thermal correction to Gibbs Free Energy 0.225540 Eh
Sum of electronic and zero-point Energies -820.742745 Eh
Sum of electronic and thermal Energies -820.723808 Eh
Sum of electronic and thermal Enthalpies -820.722864 Eh
Sum of electronic and thermal Free Energies -820.793400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4123 -1.5758 -0.5168 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7787 -119.6088 -121.6218 11.0349 3.3297 -0.9440

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