GENERAL INFO

Title: /121 121_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476650
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H28BNO3P
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: -1348.23201130 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 1.3195 5.6241 5.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2188 -141.6375 -149.2505 0.5222 -0.5634 2.8265

JOB |

Energies

Energy Value Units
SCF Done: -1348.23201130 Eh
Zero-point correction 0.437262 Eh
Thermal correction to Energy 0.466241 Eh
Thermal correction to Enthalpy 0.467185 Eh
Thermal correction to Gibbs Free Energy 0.371933 Eh
Sum of electronic and zero-point Energies -1347.794750 Eh
Sum of electronic and thermal Energies -1347.765770 Eh
Sum of electronic and thermal Enthalpies -1347.764826 Eh
Sum of electronic and thermal Free Energies -1347.860078 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 1.3195 5.6241 5.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2188 -141.6375 -149.2505 0.5222 -0.5634 2.8265

JOB |

Energies

Energy Value Units
SCF Done: -1349.47432364 Eh

Energy Value Units
HF -1349.4743236 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7606 1.3247 5.3772 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4058 -142.4139 -150.7492 0.3213 -0.8106 2.7915

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