GENERAL INFO

Title: 000045244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 I 1 N 1 O 3
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: -934.208809755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9251 -1.0327 -0.1775 1.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3910 -134.2566 -131.9213 1.3411 4.2555 1.5330

JOB |

Energies

Energy Value Units
SCF Done: -934.208688693 Eh
Zero-point correction 0.289167 Eh
Thermal correction to Energy 0.308192 Eh
Thermal correction to Enthalpy 0.309136 Eh
Thermal correction to Gibbs Free Energy 0.237749 Eh
Sum of electronic and zero-point Energies -933.919522 Eh
Sum of electronic and thermal Energies -933.900497 Eh
Sum of electronic and thermal Enthalpies -933.899553 Eh
Sum of electronic and thermal Free Energies -933.970939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 0.8617 -0.1439 1.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2146 -134.0338 -132.0445 5.8802 -4.6652 -0.9256

Report data Creative Commons License
This HTML file Creative Commons License