GENERAL INFO

Title: 000286252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClI2N2
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: -976.937244646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 0.9060 0.4311 1.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9880 -127.9615 -121.7054 -5.0285 -1.5440 4.2472

JOB |

Energies

Energy Value Units
SCF Done: -976.937146514 Eh
Zero-point correction 0.146486 Eh
Thermal correction to Energy 0.160392 Eh
Thermal correction to Enthalpy 0.161336 Eh
Thermal correction to Gibbs Free Energy 0.100503 Eh
Sum of electronic and zero-point Energies -976.790660 Eh
Sum of electronic and thermal Energies -976.776755 Eh
Sum of electronic and thermal Enthalpies -976.775810 Eh
Sum of electronic and thermal Free Energies -976.836644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 -0.7235 0.7298 1.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9739 -129.4230 -119.4653 -5.4816 4.3079 -1.4547

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