GENERAL INFO

Title: /16 16_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474237
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H14BINO
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: -1069.90556437 Eh

Spin

S^2

S**2 before annihilation = 0.8116

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7498 6.4824 0.2851 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2395 -129.1558 -133.1828 -12.0272 -9.9212 3.7743

JOB |

Energies

Energy Value Units
SCF Done: -1069.90556437 Eh
Zero-point correction 0.263037 Eh
Thermal correction to Energy 0.281357 Eh
Thermal correction to Enthalpy 0.282301 Eh
Thermal correction to Gibbs Free Energy 0.210019 Eh
Sum of electronic and zero-point Energies -1069.642527 Eh
Sum of electronic and thermal Energies -1069.624208 Eh
Sum of electronic and thermal Enthalpies -1069.623263 Eh
Sum of electronic and thermal Free Energies -1069.695545 Eh

Spin

S^2

S**2 before annihilation = 0.8116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7498 6.4824 0.2851 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2395 -129.1558 -133.1828 -12.0272 -9.9212 3.7743

JOB |

Energies

Energy Value Units
SCF Done: -1070.74385661 Eh

Energy Value Units
HF -1070.7438566 Eh

Spin

S^2

S**2 before annihilation = 0.8077

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9322 6.8017 0.3324 8.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4515 -129.7245 -133.7987 -12.6793 -9.9167 3.6989

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