GENERAL INFO

Title: /87 87_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475856
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BINO2
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: -955.958083825 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9758 11.3639 -3.0375 12.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3197 -114.8100 -115.9936 7.0519 -10.5084 -5.4974

JOB |

Energies

Energy Value Units
SCF Done: -955.958083825 Eh
Zero-point correction 0.265965 Eh
Thermal correction to Energy 0.282317 Eh
Thermal correction to Enthalpy 0.283261 Eh
Thermal correction to Gibbs Free Energy 0.217578 Eh
Sum of electronic and zero-point Energies -955.692119 Eh
Sum of electronic and thermal Energies -955.675767 Eh
Sum of electronic and thermal Enthalpies -955.674823 Eh
Sum of electronic and thermal Free Energies -955.740506 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9758 11.3639 -3.0375 12.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3197 -114.8100 -115.9936 7.0519 -10.5084 -5.4974

JOB |

Energies

Energy Value Units
SCF Done: -956.685015716 Eh

Energy Value Units
HF -956.6850157 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8006 11.3729 -2.8135 12.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9943 -116.6148 -116.1874 7.1927 -10.0461 -5.5646

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