GENERAL INFO

Title: 000126620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 I 1 N 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: -494.280759986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9693 0.0687 1.6480 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1497 -85.8992 -97.1082 -2.9978 6.5722 1.9944

JOB |

Energies

Energy Value Units
SCF Done: -494.280756035 Eh
Zero-point correction 0.242506 Eh
Thermal correction to Energy 0.257600 Eh
Thermal correction to Enthalpy 0.258544 Eh
Thermal correction to Gibbs Free Energy 0.199099 Eh
Sum of electronic and zero-point Energies -494.038250 Eh
Sum of electronic and thermal Energies -494.023156 Eh
Sum of electronic and thermal Enthalpies -494.022212 Eh
Sum of electronic and thermal Free Energies -494.081657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1296 -0.1236 -1.4310 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2634 -85.5178 -98.3950 1.6761 -9.2107 1.2173

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