GENERAL INFO

Title: /71 71_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475536
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: -781.162862535 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -2.7796 0.1536 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1032 -108.0033 -92.4567 9.8113 0.0650 0.4848

JOB |

Energies

Energy Value Units
SCF Done: -781.162862535 Eh
Zero-point correction 0.185828 Eh
Thermal correction to Energy 0.199420 Eh
Thermal correction to Enthalpy 0.200364 Eh
Thermal correction to Gibbs Free Energy 0.139379 Eh
Sum of electronic and zero-point Energies -780.977034 Eh
Sum of electronic and thermal Energies -780.963442 Eh
Sum of electronic and thermal Enthalpies -780.962498 Eh
Sum of electronic and thermal Free Energies -781.023483 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -2.7796 0.1536 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1033 -108.0033 -92.4567 9.8114 0.0650 0.4848

JOB |

Energies

Energy Value Units
SCF Done: -781.693463827 Eh

Energy Value Units
HF -781.6934638 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4533 -2.5818 0.1490 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8367 -108.5898 -93.0359 9.6321 0.0720 0.4754

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