GENERAL INFO

Title: /117 117_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476552
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H31BP
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: -1336.45090220 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1315 -4.0648 0.5790 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9591 -160.4514 -169.4261 3.2914 -0.8741 0.8102

JOB |

Energies

Energy Value Units
SCF Done: -1336.45090220 Eh
Zero-point correction 0.498272 Eh
Thermal correction to Energy 0.525791 Eh
Thermal correction to Enthalpy 0.526735 Eh
Thermal correction to Gibbs Free Energy 0.440760 Eh
Sum of electronic and zero-point Energies -1335.952630 Eh
Sum of electronic and thermal Energies -1335.925112 Eh
Sum of electronic and thermal Enthalpies -1335.924167 Eh
Sum of electronic and thermal Free Energies -1336.010142 Eh

Spin

S^2

S**2 before annihilation = 0.7891

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1315 -4.0648 0.5790 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9591 -160.4513 -169.4261 3.2914 -0.8741 0.8102

JOB |

Energies

Energy Value Units
SCF Done: -1337.61676419 Eh

Energy Value Units
HF -1337.6167642 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0673 -3.9494 0.5667 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8942 -161.1152 -170.3449 3.0630 -1.0405 0.6873

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