GENERAL INFO

Title: /24 24_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474402
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H25B2IN4
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: -1723.41066935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4306 0.4799 5.0312 5.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1109 -211.8168 -237.5956 -1.2972 -6.2373 -1.5919

JOB |

Energies

Energy Value Units
SCF Done: -1723.41066935 Eh
Zero-point correction 0.493554 Eh
Thermal correction to Energy 0.523144 Eh
Thermal correction to Enthalpy 0.524088 Eh
Thermal correction to Gibbs Free Energy 0.427886 Eh
Sum of electronic and zero-point Energies -1722.917115 Eh
Sum of electronic and thermal Energies -1722.887525 Eh
Sum of electronic and thermal Enthalpies -1722.886581 Eh
Sum of electronic and thermal Free Energies -1722.982784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4306 0.4799 5.0312 5.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1110 -211.8169 -237.5956 -1.2972 -6.2373 -1.5919

JOB |

Energies

Energy Value Units
SCF Done: -1724.91639663 Eh

Energy Value Units
HF -1724.9163966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 0.5191 5.0165 5.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6256 -213.0083 -238.8114 -1.3640 -6.5457 -1.6804

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