GENERAL INFO

Title: 000010893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6305
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: -298.026537607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3497 0.0001 0.0017 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1190 -54.3037 -67.7052 0.0000 0.0064 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -298.026537605 Eh
Zero-point correction 0.104594 Eh
Thermal correction to Energy 0.112223 Eh
Thermal correction to Enthalpy 0.113167 Eh
Thermal correction to Gibbs Free Energy 0.070990 Eh
Sum of electronic and zero-point Energies -297.921943 Eh
Sum of electronic and thermal Energies -297.914314 Eh
Sum of electronic and thermal Enthalpies -297.913370 Eh
Sum of electronic and thermal Free Energies -297.955547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3497 0.0000 0.0017 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9954 -54.3038 -67.7052 0.0000 -0.0089 -0.0001

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