GENERAL INFO

Title: /119 119_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476582
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H28BN3O4P
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: -1266.29400402 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7372 1.5511 0.3515 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0628 -131.7282 -131.2755 1.0161 -6.4503 -0.4065

JOB |

Energies

Energy Value Units
SCF Done: -1266.29400402 Eh
Zero-point correction 0.406246 Eh
Thermal correction to Energy 0.434406 Eh
Thermal correction to Enthalpy 0.435351 Eh
Thermal correction to Gibbs Free Energy 0.344546 Eh
Sum of electronic and zero-point Energies -1265.887758 Eh
Sum of electronic and thermal Energies -1265.859598 Eh
Sum of electronic and thermal Enthalpies -1265.858653 Eh
Sum of electronic and thermal Free Energies -1265.949458 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7372 1.5511 0.3515 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0629 -131.7281 -131.2755 1.0161 -6.4503 -0.4065

JOB |

Energies

Energy Value Units
SCF Done: -1267.46052200 Eh

Energy Value Units
HF -1267.460522 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7124 1.5543 0.2641 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4058 -133.6530 -132.2944 0.7290 -6.7566 -0.3500

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