GENERAL INFO

Title: /53 53_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475107
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H17BIN2O
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: -1126.39629091 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3724 7.8070 -1.0716 7.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8151 -138.2794 -135.9711 -1.4612 9.3606 -6.0219

JOB |

Energies

Energy Value Units
SCF Done: -1126.39629091 Eh
Zero-point correction 0.303940 Eh
Thermal correction to Energy 0.324250 Eh
Thermal correction to Enthalpy 0.325194 Eh
Thermal correction to Gibbs Free Energy 0.248473 Eh
Sum of electronic and zero-point Energies -1126.092350 Eh
Sum of electronic and thermal Energies -1126.072041 Eh
Sum of electronic and thermal Enthalpies -1126.071097 Eh
Sum of electronic and thermal Free Energies -1126.147818 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3724 7.8070 -1.0716 7.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8151 -138.2793 -135.9711 -1.4612 9.3606 -6.0219

JOB |

Energies

Energy Value Units
SCF Done: -1127.29520694 Eh

Energy Value Units
HF -1127.2952069 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 7.6475 -0.9506 7.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5273 -139.4571 -136.9130 -2.0622 8.7112 -6.1407

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