GENERAL INFO

Title: /127 127_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476768
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H11BIN2
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: -781.162405660 Eh

Spin

S^2

S**2 before annihilation = 0.7704

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4177 -0.4484 -2.1816 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8464 -92.6449 -93.8315 -8.5427 4.2110 -2.3051

JOB |

Energies

Energy Value Units
SCF Done: -781.162405660 Eh
Zero-point correction 0.184717 Eh
Thermal correction to Energy 0.198165 Eh
Thermal correction to Enthalpy 0.199109 Eh
Thermal correction to Gibbs Free Energy 0.140692 Eh
Sum of electronic and zero-point Energies -780.977689 Eh
Sum of electronic and thermal Energies -780.964241 Eh
Sum of electronic and thermal Enthalpies -780.963296 Eh
Sum of electronic and thermal Free Energies -781.021714 Eh

Spin

S^2

S**2 before annihilation = 0.7704

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4177 -0.4484 -2.1816 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8464 -92.6449 -93.8315 -8.5427 4.2110 -2.3051

JOB |

Energies

Energy Value Units
SCF Done: -781.690816083 Eh

Energy Value Units
HF -781.6908161 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1842 -0.3092 -2.0942 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1476 -93.5670 -94.2339 -8.2626 3.9027 -2.5476

Report data Creative Commons License
This HTML file Creative Commons License