GENERAL INFO

Title: 000041846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 I 1 N 2 O 1
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: -763.119478721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6819 -0.9419 2.8135 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1735 -114.6728 -126.3615 -6.5770 -0.4775 1.3452

JOB |

Energies

Energy Value Units
SCF Done: -763.119465109 Eh
Zero-point correction 0.282957 Eh
Thermal correction to Energy 0.302054 Eh
Thermal correction to Enthalpy 0.302998 Eh
Thermal correction to Gibbs Free Energy 0.232040 Eh
Sum of electronic and zero-point Energies -762.836508 Eh
Sum of electronic and thermal Energies -762.817411 Eh
Sum of electronic and thermal Enthalpies -762.816467 Eh
Sum of electronic and thermal Free Energies -762.887425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1369 1.0739 -2.2354 3.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6278 -117.4045 -123.8902 1.1202 2.2079 2.7242

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