GENERAL INFO

Title: /50 50_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475038
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17B2IN4
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: -957.278930091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 3.7856 3.3356 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0715 -122.0891 -123.6313 0.0300 0.0082 -6.1696

JOB |

Energies

Energy Value Units
SCF Done: -957.278930091 Eh
Zero-point correction 0.276993 Eh
Thermal correction to Energy 0.294593 Eh
Thermal correction to Enthalpy 0.295538 Eh
Thermal correction to Gibbs Free Energy 0.230358 Eh
Sum of electronic and zero-point Energies -957.001937 Eh
Sum of electronic and thermal Energies -956.984337 Eh
Sum of electronic and thermal Enthalpies -956.983392 Eh
Sum of electronic and thermal Free Energies -957.048572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 3.7856 3.3356 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0716 -122.0891 -123.6313 0.0300 0.0082 -6.1696

JOB |

Energies

Energy Value Units
SCF Done: -957.987813820 Eh

Energy Value Units
HF -957.9878138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.8706 3.3563 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4164 -123.2312 -124.3784 0.0313 0.0088 -6.3145

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