GENERAL INFO

Title: 000273185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7IN2
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: -429.437634779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4666 2.9995 -1.3284 3.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8151 -73.0845 -81.2465 2.8025 -6.5941 -0.7503

JOB |

Energies

Energy Value Units
SCF Done: -429.437631420 Eh
Zero-point correction 0.134003 Eh
Thermal correction to Energy 0.143051 Eh
Thermal correction to Enthalpy 0.143995 Eh
Thermal correction to Gibbs Free Energy 0.097041 Eh
Sum of electronic and zero-point Energies -429.303628 Eh
Sum of electronic and thermal Energies -429.294581 Eh
Sum of electronic and thermal Enthalpies -429.293636 Eh
Sum of electronic and thermal Free Energies -429.340591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3657 -2.7382 1.8836 3.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7214 -75.0199 -78.1303 3.0552 4.1895 -1.9758

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