GENERAL INFO

Title: /77 77_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475647
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H26B3IN6
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: -1287.28681919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7897 -4.2245 2.2335 5.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3870 -158.1547 -163.0054 6.1716 -11.6272 5.0110

JOB |

Energies

Energy Value Units
SCF Done: -1287.28681919 Eh
Zero-point correction 0.423442 Eh
Thermal correction to Energy 0.448273 Eh
Thermal correction to Enthalpy 0.449217 Eh
Thermal correction to Gibbs Free Energy 0.369633 Eh
Sum of electronic and zero-point Energies -1286.863377 Eh
Sum of electronic and thermal Energies -1286.838546 Eh
Sum of electronic and thermal Enthalpies -1286.837602 Eh
Sum of electronic and thermal Free Energies -1286.917186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7897 -4.2245 2.2335 5.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3869 -158.1546 -163.0053 6.1716 -11.6272 5.0110

JOB |

Energies

Energy Value Units
SCF Done: -1288.34495254 Eh

Energy Value Units
HF -1288.3449525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 -4.1538 2.2635 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7291 -159.0345 -163.7303 6.3361 -11.7972 5.1251

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