GENERAL INFO

Title: /81 81_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475761
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2
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: -859.738363268 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7872 6.7074 -0.8659 8.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6259 -101.6109 -108.3923 0.0512 -2.0680 -9.1357

JOB |

Energies

Energy Value Units
SCF Done: -859.738363268 Eh
Zero-point correction 0.244355 Eh
Thermal correction to Energy 0.260754 Eh
Thermal correction to Enthalpy 0.261698 Eh
Thermal correction to Gibbs Free Energy 0.196695 Eh
Sum of electronic and zero-point Energies -859.494008 Eh
Sum of electronic and thermal Energies -859.477609 Eh
Sum of electronic and thermal Enthalpies -859.476665 Eh
Sum of electronic and thermal Free Energies -859.541669 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7872 6.7074 -0.8659 8.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6259 -101.6109 -108.3923 0.0512 -2.0680 -9.1357

JOB |

Energies

Energy Value Units
SCF Done: -860.349250935 Eh

Energy Value Units
HF -860.3492509 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8508 6.5513 -0.8052 8.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2479 -102.8243 -109.2555 0.1158 -1.7472 -9.3943

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