GENERAL INFO

Title: 000130221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 I 1 N 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: -857.561252051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6397 2.5837 0.5694 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5588 -143.3099 -138.3547 -5.3207 -0.7708 -6.8128

JOB |

Energies

Energy Value Units
SCF Done: -857.561232836 Eh
Zero-point correction 0.374783 Eh
Thermal correction to Energy 0.395907 Eh
Thermal correction to Enthalpy 0.396852 Eh
Thermal correction to Gibbs Free Energy 0.322057 Eh
Sum of electronic and zero-point Energies -857.186450 Eh
Sum of electronic and thermal Energies -857.165325 Eh
Sum of electronic and thermal Enthalpies -857.164381 Eh
Sum of electronic and thermal Free Energies -857.239176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6298 1.5657 0.5673 3.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0176 -141.2354 -138.3486 2.9029 -3.0780 -5.7591

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