GENERAL INFO

Title: /136 136_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476967
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C11H17BIN2
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: -860.920283366 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6973 -3.9483 1.8170 5.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2306 -118.6344 -106.5323 7.1087 2.6144 1.4504

JOB |

Energies

Energy Value Units
SCF Done: -860.920283366 Eh
Zero-point correction 0.265634 Eh
Thermal correction to Energy 0.282604 Eh
Thermal correction to Enthalpy 0.283549 Eh
Thermal correction to Gibbs Free Energy 0.216843 Eh
Sum of electronic and zero-point Energies -860.654650 Eh
Sum of electronic and thermal Energies -860.637679 Eh
Sum of electronic and thermal Enthalpies -860.636735 Eh
Sum of electronic and thermal Free Energies -860.703440 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6973 -3.9483 1.8170 5.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2306 -118.6344 -106.5323 7.1087 2.6144 1.4504

JOB |

Energies

Energy Value Units
SCF Done: -861.531974821 Eh

Energy Value Units
HF -861.5319748 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7932 -3.9416 1.7863 5.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5666 -119.0797 -107.2588 6.8872 2.4550 1.4071

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