GENERAL INFO

Title: 000011995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -298.028438318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 2.0986 0.0011 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2007 -51.4548 -67.7328 3.3975 0.0025 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -298.028379291 Eh
Zero-point correction 0.104787 Eh
Thermal correction to Energy 0.112246 Eh
Thermal correction to Enthalpy 0.113190 Eh
Thermal correction to Gibbs Free Energy 0.071459 Eh
Sum of electronic and zero-point Energies -297.923592 Eh
Sum of electronic and thermal Energies -297.916134 Eh
Sum of electronic and thermal Enthalpies -297.915189 Eh
Sum of electronic and thermal Free Energies -297.956921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0779 1.8564 -0.0011 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8815 -49.7397 -67.7322 1.1641 0.0000 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License