GENERAL INFO

Title: /71 71_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475537
Program: Gaussian 16 ES64L-G16RevC.02
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: -781.165910174 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 5.9401 -1.4716 8.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8255 -84.5816 -98.5327 0.7288 -3.1744 -6.5716

JOB |

Energies

Energy Value Units
SCF Done: -781.165910174 Eh
Zero-point correction 0.187681 Eh
Thermal correction to Energy 0.200703 Eh
Thermal correction to Enthalpy 0.201647 Eh
Thermal correction to Gibbs Free Energy 0.143255 Eh
Sum of electronic and zero-point Energies -780.978230 Eh
Sum of electronic and thermal Energies -780.965207 Eh
Sum of electronic and thermal Enthalpies -780.964263 Eh
Sum of electronic and thermal Free Energies -781.022655 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 5.9401 -1.4716 8.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8255 -84.5816 -98.5327 0.7288 -3.1744 -6.5716

JOB |

Energies

Energy Value Units
SCF Done: -781.693183497 Eh

Energy Value Units
HF -781.6931835 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8732 5.7368 -1.3628 8.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3604 -85.4378 -98.9380 0.9381 -2.7417 -6.8356

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