GENERAL INFO

Title: 000118749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -911.746363197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7864 -4.2573 -2.3840 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4604 -155.1159 -132.1331 -3.5547 1.3149 2.6715

JOB |

Energies

Energy Value Units
SCF Done: -911.746514638 Eh
Zero-point correction 0.241203 Eh
Thermal correction to Energy 0.259373 Eh
Thermal correction to Enthalpy 0.260317 Eh
Thermal correction to Gibbs Free Energy 0.192808 Eh
Sum of electronic and zero-point Energies -911.505312 Eh
Sum of electronic and thermal Energies -911.487142 Eh
Sum of electronic and thermal Enthalpies -911.486197 Eh
Sum of electronic and thermal Free Energies -911.553706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9403 -0.0440 2.9845 4.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6232 -117.4714 -131.2877 -11.2728 -4.1697 0.7150

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