GENERAL INFO

Title: 000275910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12INO2
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: -604.139290431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 0.6464 -1.7675 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8547 -100.1803 -96.4817 5.0225 -2.7540 -4.7615

JOB |

Energies

Energy Value Units
SCF Done: -604.139224111 Eh
Zero-point correction 0.202308 Eh
Thermal correction to Energy 0.217032 Eh
Thermal correction to Enthalpy 0.217976 Eh
Thermal correction to Gibbs Free Energy 0.155670 Eh
Sum of electronic and zero-point Energies -603.936917 Eh
Sum of electronic and thermal Energies -603.922192 Eh
Sum of electronic and thermal Enthalpies -603.921248 Eh
Sum of electronic and thermal Free Energies -603.983555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2672 -0.6288 -1.8337 2.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6850 -88.0628 -96.0404 7.4739 3.5495 -5.6496

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