GENERAL INFO

Title: /121 121_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476631
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BO3P
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.58313455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8072 4.1023 2.2926 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7432 -116.1846 -123.8471 -1.4963 -3.5980 -5.4025

JOB |

Energies

Energy Value Units
SCF Done: -1174.58313455 Eh
Zero-point correction 0.329617 Eh
Thermal correction to Energy 0.350523 Eh
Thermal correction to Enthalpy 0.351467 Eh
Thermal correction to Gibbs Free Energy 0.278767 Eh
Sum of electronic and zero-point Energies -1174.253518 Eh
Sum of electronic and thermal Energies -1174.232612 Eh
Sum of electronic and thermal Enthalpies -1174.231667 Eh
Sum of electronic and thermal Free Energies -1174.304367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8072 4.1023 2.2926 4.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7432 -116.1846 -123.8471 -1.4963 -3.5980 -5.4025

JOB |

Energies

Energy Value Units
SCF Done: -1175.63674038 Eh

Energy Value Units
HF -1175.6367404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 4.0072 2.1803 4.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4623 -117.0208 -124.3258 -1.8389 -3.2972 -5.3234

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