GENERAL INFO

Title: /26 26_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474459
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H11BIN4
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: -966.688319985 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9360 4.8015 0.6190 8.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5697 -120.1375 -110.8551 4.8097 1.2936 0.3974

JOB |

Energies

Energy Value Units
SCF Done: -966.688319985 Eh
Zero-point correction 0.213098 Eh
Thermal correction to Energy 0.229201 Eh
Thermal correction to Enthalpy 0.230145 Eh
Thermal correction to Gibbs Free Energy 0.162090 Eh
Sum of electronic and zero-point Energies -966.475222 Eh
Sum of electronic and thermal Energies -966.459119 Eh
Sum of electronic and thermal Enthalpies -966.458175 Eh
Sum of electronic and thermal Free Energies -966.526230 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9360 4.8015 0.6190 8.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5697 -120.1375 -110.8551 4.8097 1.2936 0.3974

JOB |

Energies

Energy Value Units
SCF Done: -967.417824799 Eh

Energy Value Units
HF -967.4178248 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5917 4.8895 0.6013 8.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5938 -121.1563 -111.6155 4.4313 1.3535 0.3259

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