GENERAL INFO

Title: 000127305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 9 I 1 N 1 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: -1499.94427156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9625 -2.1925 -0.2769 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1632 -149.8387 -156.2573 6.7684 0.9750 0.6481

JOB |

Energies

Energy Value Units
SCF Done: -1499.94419050 Eh
Zero-point correction 0.179568 Eh
Thermal correction to Energy 0.202565 Eh
Thermal correction to Enthalpy 0.203509 Eh
Thermal correction to Gibbs Free Energy 0.123198 Eh
Sum of electronic and zero-point Energies -1499.764622 Eh
Sum of electronic and thermal Energies -1499.741625 Eh
Sum of electronic and thermal Enthalpies -1499.740681 Eh
Sum of electronic and thermal Free Energies -1499.820993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3071 -1.4265 0.0408 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6115 -153.0311 -156.3573 -3.4491 0.3105 -0.0303

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