GENERAL INFO

Title: 000263438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HCl2IN2
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: -1193.53024591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5618 1.6619 0.0002 3.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3740 -80.7749 -79.3630 -3.5828 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1193.53012760 Eh
Zero-point correction 0.044765 Eh
Thermal correction to Energy 0.053053 Eh
Thermal correction to Enthalpy 0.053997 Eh
Thermal correction to Gibbs Free Energy 0.008528 Eh
Sum of electronic and zero-point Energies -1193.485362 Eh
Sum of electronic and thermal Energies -1193.477074 Eh
Sum of electronic and thermal Enthalpies -1193.476130 Eh
Sum of electronic and thermal Free Energies -1193.521600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8102 -1.1931 -0.0002 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1260 -81.8534 -79.3651 1.7921 -0.0007 0.0001

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