GENERAL INFO

Title: /73 73_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475590
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H28B2IN4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1420.54961925 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9393 0.2483 2.6425 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7009 -189.3313 -181.5280 4.9961 -4.7589 -8.3656

JOB |

Energies

Energy Value Units
SCF Done: -1420.54961925 Eh
Zero-point correction 0.474199 Eh
Thermal correction to Energy 0.503145 Eh
Thermal correction to Enthalpy 0.504089 Eh
Thermal correction to Gibbs Free Energy 0.409808 Eh
Sum of electronic and zero-point Energies -1420.075420 Eh
Sum of electronic and thermal Energies -1420.046474 Eh
Sum of electronic and thermal Enthalpies -1420.045530 Eh
Sum of electronic and thermal Free Energies -1420.139811 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9393 0.2483 2.6425 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7008 -189.3313 -181.5279 4.9961 -4.7589 -8.3656

JOB |

Energies

Energy Value Units
SCF Done: -1421.75531452 Eh

Energy Value Units
HF -1421.7553145 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9535 0.2638 2.3552 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1541 -190.0159 -183.3321 4.7051 -5.2324 -8.0396

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