GENERAL INFO

Title: /114 114_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476486
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BCl3IN3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -2291.62562085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 6.7548 -2.3298 7.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0337 -150.7190 -153.3533 21.8843 -6.3808 5.2358

JOB |

Energies

Energy Value Units
SCF Done: -2291.62562085 Eh
Zero-point correction 0.203212 Eh
Thermal correction to Energy 0.220744 Eh
Thermal correction to Enthalpy 0.221688 Eh
Thermal correction to Gibbs Free Energy 0.153518 Eh
Sum of electronic and zero-point Energies -2291.422409 Eh
Sum of electronic and thermal Energies -2291.404877 Eh
Sum of electronic and thermal Enthalpies -2291.403933 Eh
Sum of electronic and thermal Free Energies -2291.472103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 6.7548 -2.3298 7.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0337 -150.7190 -153.3533 21.8843 -6.3808 5.2358

JOB |

Energies

Energy Value Units
SCF Done: -2292.76298065 Eh

Energy Value Units
HF -2292.7629806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9803 6.6974 -2.1814 7.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7957 -151.3787 -153.8548 22.5511 -6.3636 4.8277

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