GENERAL INFO

Title: /58 58_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475214
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BINO2
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: -1032.15176091 Eh

Spin

S^2

S**2 before annihilation = 0.7812

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 1.2174 0.0005 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6988 -124.1334 -117.8144 8.5251 0.0079 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1032.15176091 Eh
Zero-point correction 0.272839 Eh
Thermal correction to Energy 0.292221 Eh
Thermal correction to Enthalpy 0.293165 Eh
Thermal correction to Gibbs Free Energy 0.219779 Eh
Sum of electronic and zero-point Energies -1031.878922 Eh
Sum of electronic and thermal Energies -1031.859540 Eh
Sum of electronic and thermal Enthalpies -1031.858596 Eh
Sum of electronic and thermal Free Energies -1031.931982 Eh

Spin

S^2

S**2 before annihilation = 0.7812

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 1.2174 0.0005 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6988 -124.1334 -117.8144 8.5251 0.0079 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1032.95888352 Eh

Energy Value Units
HF -1032.9588835 Eh

Spin

S^2

S**2 before annihilation = 0.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2973 1.0545 0.0004 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7026 -125.3749 -118.2830 8.1485 0.0076 -0.0111

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