GENERAL INFO

Title: /3 3_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474541
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H9BIN6O
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: -1264.17241318 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2629 -5.5239 -5.6485 12.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0284 -161.1813 -140.9696 2.6873 15.8778 8.6724

JOB |

Energies

Energy Value Units
SCF Done: -1264.17241318 Eh
Zero-point correction 0.220646 Eh
Thermal correction to Energy 0.241995 Eh
Thermal correction to Enthalpy 0.242939 Eh
Thermal correction to Gibbs Free Energy 0.164213 Eh
Sum of electronic and zero-point Energies -1263.951767 Eh
Sum of electronic and thermal Energies -1263.930419 Eh
Sum of electronic and thermal Enthalpies -1263.929474 Eh
Sum of electronic and thermal Free Energies -1264.008200 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2629 -5.5239 -5.6485 12.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0284 -161.1813 -140.9696 2.6872 15.8778 8.6724

JOB |

Energies

Energy Value Units
SCF Done: -1265.23477532 Eh

Energy Value Units
HF -1265.2347753 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4758 -5.4661 -5.4773 13.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2168 -162.7157 -141.9012 2.5806 16.0912 8.6873

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