GENERAL INFO

Title: 000126646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 1 I 1 N 3 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: -735.129494223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0943 7.0280 -0.4233 8.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0975 -95.6835 -104.3535 24.7805 13.1327 3.7549

JOB |

Energies

Energy Value Units
SCF Done: -735.129457066 Eh
Zero-point correction 0.156233 Eh
Thermal correction to Energy 0.170561 Eh
Thermal correction to Enthalpy 0.171506 Eh
Thermal correction to Gibbs Free Energy 0.112599 Eh
Sum of electronic and zero-point Energies -734.973224 Eh
Sum of electronic and thermal Energies -734.958896 Eh
Sum of electronic and thermal Enthalpies -734.957951 Eh
Sum of electronic and thermal Free Energies -735.016858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1195 4.4227 2.2954 8.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4678 -73.9290 -105.7757 -3.3338 6.2691 -1.4384

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