GENERAL INFO

Title: 000212221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12I2N2O2
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: -670.196958179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8289 2.3658 -2.3219 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3335 -124.6574 -130.3881 -5.1412 -0.1095 3.2227

JOB |

Energies

Energy Value Units
SCF Done: -670.196973988 Eh
Zero-point correction 0.206850 Eh
Thermal correction to Energy 0.224322 Eh
Thermal correction to Enthalpy 0.225266 Eh
Thermal correction to Gibbs Free Energy 0.157996 Eh
Sum of electronic and zero-point Energies -669.990124 Eh
Sum of electronic and thermal Energies -669.972652 Eh
Sum of electronic and thermal Enthalpies -669.971708 Eh
Sum of electronic and thermal Free Energies -670.038978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 2.6544 2.6968 3.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2015 -126.5511 -125.1877 0.2278 -3.3664 -0.2647

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