GENERAL INFO

Title: 000132997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 I 1 N 3 O 2
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: -1318.13687421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -0.0175 4.3954 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3707 -175.0783 -199.4941 14.6231 3.2566 5.2325

JOB |

Energies

Energy Value Units
SCF Done: -1318.13667730 Eh
Zero-point correction 0.480483 Eh
Thermal correction to Energy 0.510096 Eh
Thermal correction to Enthalpy 0.511040 Eh
Thermal correction to Gibbs Free Energy 0.415419 Eh
Sum of electronic and zero-point Energies -1317.656194 Eh
Sum of electronic and thermal Energies -1317.626581 Eh
Sum of electronic and thermal Enthalpies -1317.625637 Eh
Sum of electronic and thermal Free Energies -1317.721258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 -0.8365 4.2627 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3249 -181.1982 -197.2679 12.2012 9.6408 12.6673

Report data Creative Commons License
This HTML file Creative Commons License