GENERAL INFO

Title: 000240165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10INO2
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: -679.021452147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 -1.0360 -1.5983 2.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9072 -104.9709 -108.4100 -2.8102 1.7244 -1.4491

JOB |

Energies

Energy Value Units
SCF Done: -679.021412573 Eh
Zero-point correction 0.191824 Eh
Thermal correction to Energy 0.206337 Eh
Thermal correction to Enthalpy 0.207282 Eh
Thermal correction to Gibbs Free Energy 0.145169 Eh
Sum of electronic and zero-point Energies -678.829588 Eh
Sum of electronic and thermal Energies -678.815075 Eh
Sum of electronic and thermal Enthalpies -678.814131 Eh
Sum of electronic and thermal Free Energies -678.876243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1185 -1.3936 1.2026 2.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8070 -107.7693 -107.6076 4.8243 1.9306 3.4952

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