GENERAL INFO

Title: /122 122_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476653
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BNO3P
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: -1117.40852061 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 4.5173 3.3831 5.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5603 -108.0159 -119.6769 -1.3838 1.6448 -3.8127

JOB |

Energies

Energy Value Units
SCF Done: -1117.40852061 Eh
Zero-point correction 0.353835 Eh
Thermal correction to Energy 0.378085 Eh
Thermal correction to Enthalpy 0.379029 Eh
Thermal correction to Gibbs Free Energy 0.295671 Eh
Sum of electronic and zero-point Energies -1117.054685 Eh
Sum of electronic and thermal Energies -1117.030436 Eh
Sum of electronic and thermal Enthalpies -1117.029491 Eh
Sum of electronic and thermal Free Energies -1117.112850 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 4.5173 3.3831 5.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5603 -108.0159 -119.6769 -1.3838 1.6448 -3.8127

JOB |

Energies

Energy Value Units
SCF Done: -1118.41165652 Eh

Energy Value Units
HF -1118.4116565 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 4.3204 3.2440 5.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1994 -109.4565 -120.4526 -1.4928 1.6427 -3.6987

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