GENERAL INFO

Title: /119 119_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476584
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BN3O2P
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: -1076.74739456 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5498 -2.3915 -2.7907 7.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7429 -107.6969 -112.7322 6.5795 7.5673 -2.4106

JOB |

Energies

Energy Value Units
SCF Done: -1076.74739456 Eh
Zero-point correction 0.373055 Eh
Thermal correction to Energy 0.396121 Eh
Thermal correction to Enthalpy 0.397065 Eh
Thermal correction to Gibbs Free Energy 0.320666 Eh
Sum of electronic and zero-point Energies -1076.374339 Eh
Sum of electronic and thermal Energies -1076.351273 Eh
Sum of electronic and thermal Enthalpies -1076.350329 Eh
Sum of electronic and thermal Free Energies -1076.426729 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5498 -2.3915 -2.7907 7.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7430 -107.6969 -112.7322 6.5795 7.5673 -2.4106

JOB |

Energies

Energy Value Units
SCF Done: -1077.69122014 Eh

Energy Value Units
HF -1077.6912201 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7850 -2.3125 -2.8317 7.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3086 -108.3798 -113.6261 6.2593 7.6469 -2.3673

Report data Creative Commons License
This HTML file Creative Commons License